EVK

4-[5-chloranyl-2-(propan-2-ylamino)pyridin-4-yl]-~{N}-[(1~{S})-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-1~{H}-pyrrole-2-carboxamide

Created:	2018-04-25
Last modified:	2018-05-30

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1 entries where EVK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	1
Bond Count	53
Aromatic Bond Count	17

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Chemical Component Summary
Name	4-[5-chloranyl-2-(propan-2-ylamino)pyridin-4-yl]-~{N}-[(1~{S})-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-1~{H}-pyrrole-2-carboxamide
Systematic Name (OpenEye OEToolkits)	4-[5-chloranyl-2-(propan-2-ylamino)pyridin-4-yl]-~{N}-[(1~{S})-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-1~{H}-pyrrole-2-carboxamide
Formula	C₂₁ H₂₂ Cl₂ N₄ O₂
Molecular Weight	433.331
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)Nc1cc(c(Cl)cn1)c2c[nH]c(c2)C(=O)N[CH](CO)c3cccc(Cl)c3
SMILES	OpenEye OEToolkits	2.0.6	CC(C)Nc1cc(c(cn1)Cl)c2cc([nH]c2)C(=O)NC(CO)c3cccc(c3)Cl
Canonical SMILES	CACTVS	3.385	CC(C)Nc1cc(c(Cl)cn1)c2c[nH]c(c2)C(=O)N[C@H](CO)c3cccc(Cl)c3
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(C)Nc1cc(c(cn1)Cl)c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl
InChI	InChI	1.03	InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1
InChIKey	InChI	1.03	KSERXGMCDHOLSS-LJQANCHMSA-N

Drug Info: DrugBank

DrugBank ID	DB13930
Name	Ulixertinib
Groups	investigational
Description	Ulixertinib is a a novel, reversible, ATP-competitive ERK1/2 inhibitor with high potency and ERK1/2 selectivity [A31474]. It is currently in clinical trials for the treatment of a wide range of tumors.
Synonyms	Ulixertinib hydrochloride Ulixertinib
Categories	Amines Pyridines
CAS number	869886-67-9

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Mitogen-activated protein kinase 3	MAAAAAQGGGGGEPRRTEGVGPGVPGEVEMVKGQPFDVGPRYTQLQYIGE...	unknown	inhibitor
Mitogen-activated protein kinase 1	MAAAAAAGAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVR...	unknown	inhibitor

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