V25

ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate

Created:	2007-08-31
Last modified:	2011-06-04

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4 entries where V25 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	10

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Chemical Component Summary
Name	ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate
Systematic Name (OpenEye OEToolkits)	ethyl 3-[(E)-2-amino-1-cyano-ethenyl]-6,7-dichloro-1-methyl-indole-2-carboxylate
Formula	C₁₅ H₁₃ Cl₂ N₃ O₂
Molecular Weight	338.189
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#C\C(c2c1ccc(Cl)c(Cl)c1n(c2C(=O)OCC)C)=C\N
SMILES	CACTVS	3.341	CCOC(=O)c1n(C)c2c(Cl)c(Cl)ccc2c1C(=CN)C#N
SMILES	OpenEye OEToolkits	1.5.0	CCOC(=O)c1c(c2ccc(c(c2n1C)Cl)Cl)C(=CN)C#N
Canonical SMILES	CACTVS	3.341	CCOC(=O)c1n(C)c2c(Cl)c(Cl)ccc2c1\C(=C/N)C#N
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCOC(=O)c1c(c2ccc(c(c2n1C)Cl)Cl)/C(=C\N)/C#N
InChI	InChI	1.03	InChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3/b8-6-
InChIKey	InChI	1.03	CXJCGSPAPOTTSF-VURMDHGXSA-N

Drug Info: DrugBank

DrugBank ID	DB08691
Name	ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate
Groups	experimental
Synonyms	ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Dual specificity protein kinase CLK1	MRHSKRTYCPDWDDKDWDYGKWRSSSSHKRRKRSHSSAQENKRCKYNHSK...	unknown
Dual specificity protein kinase CLK3	MPVLSARRRELADHAGSGRRSGPSPTARSGPHLSALRAQPARAAHLSGRG...	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