984

CYCLOPROPYL-{4-[5-(3,4-DICHLOROPHENYL)-2-[(1-METHYL)-PIPERIDIN]-4-YL-3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-2-YL}AMINE

Created:	2003-06-13
Last modified:	2011-06-04

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1 entries where 984 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	0
Bond Count	67
Aromatic Bond Count	19

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Chemical Component Summary
Name	CYCLOPROPYL-{4-[5-(3,4-DICHLOROPHENYL)-2-[(1-METHYL)-PIPERIDIN]-4-YL-3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-2-YL}AMINE
Systematic Name (OpenEye OEToolkits)	N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine
Formula	C₂₅ H₃₀ Cl₂ N₆
Molecular Weight	485.452
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(cc1Cl)c4nc(n(c4c2nc(ncc2)NC3CC3)CCC)C5CCN(C)CC5
SMILES	CACTVS	3.341	CCCn1c(nc(c2ccc(Cl)c(Cl)c2)c1c3ccnc(NC4CC4)n3)C5CCN(C)CC5
SMILES	OpenEye OEToolkits	1.5.0	CCCn1c(c(nc1C2CCN(CC2)C)c3ccc(c(c3)Cl)Cl)c4ccnc(n4)NC5CC5
Canonical SMILES	CACTVS	3.341	CCCn1c(nc(c2ccc(Cl)c(Cl)c2)c1c3ccnc(NC4CC4)n3)C5CCN(C)CC5
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCn1c(c(nc1C2CCN(CC2)C)c3ccc(c(c3)Cl)Cl)c4ccnc(n4)NC5CC5
InChI	InChI	1.03	InChI=1S/C25H30Cl2N6/c1-3-12-33-23(21-8-11-28-25(30-21)29-18-5-6-18)22(17-4-7-19(26)20(27)15-17)31-24(33)16-9-13-32(2)14-10-16/h4,7-8,11,15-16,18H,3,5-6,9-10,12-14H2,1-2H3,(H,28,29,30)
InChIKey	InChI	1.03	XCTKFTOEAKJMII-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB03084
Name	Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine
Groups	experimental
Synonyms	Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine

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