93J

(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide

Created:	2017-04-03
Last modified:	2017-08-23

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2 entries where 93J is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	0
Bond Count	58
Aromatic Bond Count	17

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Chemical Component Summary
Name	(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide
Systematic Name (OpenEye OEToolkits)	(~{E})-~{N}-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-3-cyano-7-ethoxy-quinolin-6-yl]-4-(dimethylamino)but-2-enamide
Formula	C₂₄ H₂₃ Cl F N₅ O₂
Molecular Weight	467.923
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c21c(cc(OCC)c(NC([C@H]=CCN(C)C)=O)c1)ncc(c2Nc3cc(c(cc3)F)Cl)C#N
SMILES	CACTVS	3.385	CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C
SMILES	OpenEye OEToolkits	2.0.6	CCOc1cc2c(cc1NC(=O)C=CCN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)F
Canonical SMILES	CACTVS	3.385	CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCOc1cc2c(cc1NC(=O)/C=C/CN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)F
InChI	InChI	1.03	InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+
InChIKey	InChI	1.03	WVUNYSQLFKLYNI-AATRIKPKSA-N

Drug Info: DrugBank

DrugBank ID	DB05524
Name	Pelitinib
Groups	investigational
Description	Pelitinib (EKB-569) is a potent, low molecular weight, selective, and irreversible inhibitor of epidermal growth factor receptor (EGFR) that is being developed as an anticancer agent.
Synonyms	(2E)-N-(4-((3-chloro-4-fluorophenyl)amino)-3-cyano-7-ethoxy-6-quinolinyl)-4-(dimethylamino)-2-butenamide Pelitinib
Indication	Investigated for use/treatment in colorectal cancer and lung cancer.
Categories	Amines Antineoplastic Agents Enzyme Inhibitors ErbB Receptors, antagonists & inhibitors Heterocyclic Compounds, Fused-Ring Protein Kinase Inhibitors Quinolines
CAS number	257933-82-7

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Epidermal growth factor receptor	MRPSGTAGAALLALLAALCPASRALEEKKVCQGTSNKLTQLGTFEDHFLS...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682