J07

4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide

Created:	2007-04-24
Last modified:	2011-06-04

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1 entries where J07 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	54
Aromatic Bond Count	17

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Chemical Component Summary
Name	4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
Systematic Name (OpenEye OEToolkits)	4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-ethyl-piperidine-1-carboxamide
Formula	C₂₀ H₂₃ Cl N₆ O
Molecular Weight	398.889
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NCC)N4CCC(Nc1ncc(Cl)c(n1)c3c2ccccc2nc3)CC4
SMILES	CACTVS	3.341	CCNC(=O)N1CCC(CC1)Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34
SMILES	OpenEye OEToolkits	1.5.0	CCNC(=O)N1CCC(CC1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl
Canonical SMILES	CACTVS	3.341	CCNC(=O)N1CCC(CC1)Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCNC(=O)N1CCC(CC1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl
InChI	InChI	1.03	InChI=1S/C20H23ClN6O/c1-2-22-20(28)27-9-7-13(8-10-27)25-19-24-12-16(21)18(26-19)15-11-23-17-6-4-3-5-14(15)17/h3-6,11-13,23H,2,7-10H2,1H3,(H,22,28)(H,24,25,26)
InChIKey	InChI	1.03	ARMFMDYRYOKSOW-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08005
Name	4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
Groups	experimental
Synonyms	4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Mitogen-activated protein kinase 10	MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYS...	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