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CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | How many rotatable bonds does this compound have? | 4 |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | Determine if this drug is administered as a racemic mixture, a single stereoisomer, an achiral molecule, or has an unknown chirality. | Single stereoisomer |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | What is the calculated ALogP value for this compound? | 3.31 |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | Does this compound satisfy the rule-of-three criteria? | No |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | How many hydrogen bond acceptors are there in this compound, calculated according to Lipinski's original rules (i.e., counting N and O atoms)? | 9 |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | How many violations of Lipinski's Rule of Five are there for this compound, using the HBA_LIPINSKI and HBD_LIPINSKI counts? | 0 |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | Is it known whether this drug is administered parenterally? | No |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | Is it known whether this drug is applied topically? | No |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | How many hydrogen bond acceptors does this compound have? | 7 |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | Is this compound a small molecule polymer, such as polystyrene sulfonate? | No |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | Which USAN substem can this drug or clinical candidate name be matched with? | -tinib (-brutinib) |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | Is this molecule characterized by a small molecular structure or a protein sequence? | It has a small molecule structure. |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | Determine if this molecule is inorganic, meaning it contains only metal atoms and fewer than two carbon atoms. | No |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | What is the highest development stage achieved for this compound across all indications? Please respond with Approved, Phase 3 Clinical Trials, Phase 2 Clinical Trials, Phase 1 Clinical Trials, Early Phase 1 Clinical Trials, or Clinical Phase Unknown. | Approved |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | What is the molecular weight of this compound's parent molecule? | 465.52 |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | Is there a black box warning associated with this drug? | No |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | Is it known if this drug is the first approved in its class, regardless of the indication or route of administration, acting on a specific target? | No |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | Is this drug used for therapeutic purposes, rather than for imaging, additives, or other non-therapeutic applications? | Yes |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | How many hydrogen bond donors are there in this compound, calculated according to Lipinski's original rules (i.e., counting NH and OH groups)? | 3 |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | What is the definition of this compound's USAN stem? | tyrosine kinase inhibitors: tyrosine kinase inhibitors Bruton's (Btk) inhibitors |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | What is the polar surface area (PSA) value of this compound? | 118.51 |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | Has this approved drug been withdrawn due to toxicity reasons for all indications, populations, and doses in at least one country (not necessarily the US)? | No |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | How many hydrogen bond donors does this compound have? | 2 |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | What is the first recorded year of approval for this drug? | 2022 |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | How many violations of Lipinski's Rule of Five (using HBA and HBD definitions) are there for this compound? | 0 |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | Is this compound an acid, a base, or neutral? | NEUTRAL |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | Determine the type of availability for this drug. | prescription only |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | How many aromatic rings does this compound have? | 4 |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | How many heavy (non-hydrogen) atoms does this compound have? | 35 |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | Is it known whether this drug is taken orally? | Yes |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | Is the drug administered in this specific form, such as a particular salt? | Yes |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | Determine if this compound is a prodrug. | No |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | What is the molecular formula of this compound, including any salt that it may have? | C30H27N7O6 |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | What is the classification of this molecule? Please respond with Small Molecule, Protein, Antibody, Oligosaccharide, Oligonucleotide, Cell, Enzyme, Gene, or Unknown. | Small molecule |
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O | Please provide a description of this drug's mechanism of action. | Tyrosine-protein kinase BTK inhibitor |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | How many rotatable bonds does this compound have? | 4 |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | Determine if this drug is administered as a racemic mixture, a single stereoisomer, an achiral molecule, or has an unknown chirality. | An achiral molecule |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | Does this compound satisfy the rule-of-three criteria? | No |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | How many violations of Lipinski's Rule of Five are there for this compound, using the HBA_LIPINSKI and HBD_LIPINSKI counts? | 0 |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | Is it known whether this drug is administered parenterally? | No |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | Is it known whether this drug is applied topically? | No |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | Please provide a description of this drug's mechanism of action. | Tyrosine-protein kinase receptor FLT3 inhibitor |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | How many hydrogen bond acceptors does this compound have? | 7 |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | How many hydrogen bond donors are there in this compound, calculated according to Lipinski's original rules (i.e., counting NH and OH groups)? | 1 |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | Is this compound a small molecule polymer, such as polystyrene sulfonate? | No |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | Which USAN substem can this drug or clinical candidate name be matched with? | -tinib |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | Is this molecule characterized by a small molecular structure or a protein sequence? | It has a small molecule structure. |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | Determine if this molecule is inorganic, meaning it contains only metal atoms and fewer than two carbon atoms. | No |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | What is the highest development stage achieved for this compound across all indications? Please respond with Approved, Phase 3 Clinical Trials, Phase 2 Clinical Trials, Phase 1 Clinical Trials, Early Phase 1 Clinical Trials, or Clinical Phase Unknown. | Approved |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | Is there a black box warning associated with this drug? | No |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | How many aromatic rings does this compound have? | 2 |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | Is it known if this drug is the first approved in its class, regardless of the indication or route of administration, acting on a specific target? | No |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | Is this drug used for therapeutic purposes, rather than for imaging, additives, or other non-therapeutic applications? | Yes |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | What is the molecular formula of this compound, including any salt that it may have? | C34H40N4O10 |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | What is the polar surface area (PSA) value of this compound? | 67.68 |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | Please provide a description of this drug's mechanism of action. | Tyrosine-protein kinase JAK2 inhibitor |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | Has this approved drug been withdrawn due to toxicity reasons for all indications, populations, and doses in at least one country (not necessarily the US)? | No |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | What is the calculated ALogP value for this compound? | 4.47 |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | What is the first recorded year of approval for this drug? | 2022 |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | How many violations of Lipinski's Rule of Five (using HBA and HBD definitions) are there for this compound? | 0 |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | What is the definition of this compound's USAN stem? | tyrosine kinase inhibitors |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | Determine the type of availability for this drug. | prescription only |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | What is the molecular weight of this compound's parent molecule? | 472.59 |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | Is this compound an acid, a base, or neutral? | BASE |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | How many heavy (non-hydrogen) atoms does this compound have? | 35 |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | Is it known whether this drug is taken orally? | Yes |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | How many hydrogen bond acceptors are there in this compound, calculated according to Lipinski's original rules (i.e., counting N and O atoms)? | 7 |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | Is the drug administered in this specific form, such as a particular salt? | Yes |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | Determine if this compound is a prodrug. | No |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | How many hydrogen bond donors does this compound have? | 1 |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O | What is the classification of this molecule? Please respond with Small Molecule, Protein, Antibody, Oligosaccharide, Oligonucleotide, Cell, Enzyme, Gene, or Unknown. | Small molecule |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | Please provide a description of this drug's mechanism of action. | Thymidylate synthase inhibitor |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | Determine if this drug is administered as a racemic mixture, a single stereoisomer, an achiral molecule, or has an unknown chirality. | Single stereoisomer |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | How many heavy (non-hydrogen) atoms does this compound have? | 31 |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | Does this compound satisfy the rule-of-three criteria? | No |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | Is it known whether this drug is applied topically? | No |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | How many hydrogen bond donors are there in this compound, calculated according to Lipinski's original rules (i.e., counting NH and OH groups)? | 7 |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | Is this compound a small molecule polymer, such as polystyrene sulfonate? | No |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | What is the polar surface area (PSA) value of this compound? | 191.26 |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | Is this molecule characterized by a small molecular structure or a protein sequence? | It has a small molecule structure. |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | What is the molecular formula of this compound, including any salt that it may have? | C28H47N7O14 |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | Is it known whether this drug is administered parenterally? | Yes |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | Determine if this molecule is inorganic, meaning it contains only metal atoms and fewer than two carbon atoms. | No |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | What is the highest development stage achieved for this compound across all indications? Please respond with Approved, Phase 3 Clinical Trials, Phase 2 Clinical Trials, Phase 1 Clinical Trials, Early Phase 1 Clinical Trials, or Clinical Phase Unknown. | Approved |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | Which USAN substem can this drug or clinical candidate name be matched with? | -trexed |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | How many hydrogen bond donors does this compound have? | 6 |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | How many violations of Lipinski's Rule of Five (using HBA and HBD definitions) are there for this compound? | 1 |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | Is there a black box warning associated with this drug? | No |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | What is the definition of this compound's USAN stem? | antineoplastic thymidylate synthetase inhibitors |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | Is it known if this drug is the first approved in its class, regardless of the indication or route of administration, acting on a specific target? | No |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | What is the molecular weight of this compound's parent molecule? | 427.42 |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | How many rotatable bonds does this compound have? | 9 |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | Please provide a description of this drug's mechanism of action. | Dihydrofolate reductase inhibitor |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | How many hydrogen bond acceptors are there in this compound, calculated according to Lipinski's original rules (i.e., counting N and O atoms)? | 11 |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | How many hydrogen bond acceptors does this compound have? | 6 |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | Is this drug used for therapeutic purposes, rather than for imaging, additives, or other non-therapeutic applications? | Yes |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | How many violations of Lipinski's Rule of Five are there for this compound, using the HBA_LIPINSKI and HBD_LIPINSKI counts? | 2 |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | Has this approved drug been withdrawn due to toxicity reasons for all indications, populations, and doses in at least one country (not necessarily the US)? | No |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | What is the first recorded year of approval for this drug? | 2022 |
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O | Is this compound an acid, a base, or neutral? | ACID |