7Z9

2-azanyl-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one

Created:	2017-02-23
Last modified:	2021-03-13

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1 entries where 7Z9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	0
Bond Count	34
Aromatic Bond Count	12

2D diagram of 7Z9

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Chemical Component Summary
Name	2-azanyl-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one
Synonyms	Nolatrexed; 2-Amino-6-methyl-5-(4-pyridylthio)-1H-quinazolin-4-one
Systematic Name (OpenEye OEToolkits)	2-azanyl-6-methyl-5-pyridin-4-ylsulfanyl-3~{H}-quinazolin-4-one
Formula	C₁₄ H₁₂ N₄ O S
Molecular Weight	284.336
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1ccc2N=C(N)NC(=O)c2c1Sc3ccncc3
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc2c(c1Sc3ccncc3)C(=O)NC(=N2)N
Canonical SMILES	CACTVS	3.385	Cc1ccc2N=C(N)NC(=O)c2c1Sc3ccncc3
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc2c(c1Sc3ccncc3)C(=O)NC(=N2)N
InChI	InChI	1.03	InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)
InChIKey	InChI	1.03	XHWRWCSCBDLOLM-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB12912
Name	Nolatrexed
Groups	investigational
Description	Nolatrexed is under investigation in clinical trial NCT00012324 (Nolatrexed Dihydrochloride Compared With Doxorubicin in Treating Patients With Recurrent or Unresectable Liver Cancer).
Synonyms	Nolatrexed
Categories	Antimetabolites Antineoplastic Agents Enzyme Inhibitors Folic Acid Antagonists Heterocyclic Compounds, Fused-Ring Noxae Thymidylate Synthase, antagonists & inhibitors Toxic Actions
CAS number	147149-76-6

Related Resource References

Resource Name	Reference
Pharos	CHEMBL320775
PubChem	108189, 135400184
ChEMBL	CHEMBL320775
CCDC/CSD	ODIJOB

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.