MB9

(4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile

Created:	2008-05-01
Last modified:	2011-06-04

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1 entries where MB9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	1
Bond Count	43
Aromatic Bond Count	10

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Chemical Component Summary
Name	(4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile
Systematic Name (OpenEye OEToolkits)	(4R)-7-chloro-9-methyl-1-oxo-spiro[2,4-dihydropyrido[5,4-b]indole-3,4'-piperidine]-4-carbonitrile
Formula	C₁₇ H₁₇ Cl N₄ O
Molecular Weight	328.796
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc4ccc3c(n(c2C(=O)NC1(CCNCC1)C(C#N)c23)C)c4
SMILES	CACTVS	3.341	Cn1c2cc(Cl)ccc2c3[CH](C#N)C4(CCNCC4)NC(=O)c13
SMILES	OpenEye OEToolkits	1.5.0	Cn1c2cc(ccc2c3c1C(=O)NC4(C3C#N)CCNCC4)Cl
Canonical SMILES	CACTVS	3.341	Cn1c2cc(Cl)ccc2c3[C@@H](C#N)C4(CCNCC4)NC(=O)c13
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cn1c2cc(ccc2c3c1C(=O)NC4([C@@H]3C#N)CCNCC4)Cl
InChI	InChI	1.03	InChI=1S/C17H17ClN4O/c1-22-13-8-10(18)2-3-11(13)14-12(9-19)17(4-6-20-7-5-17)21-16(23)15(14)22/h2-3,8,12,20H,4-7H2,1H3,(H,21,23)/t12-/m1/s1
InChIKey	InChI	1.03	LPFQFJAOMCGYCP-GFCCVEGCSA-N

Drug Info: DrugBank

DrugBank ID	DB08166
Name	(4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile
Groups	experimental
Synonyms	(4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Serine/threonine-protein kinase pim-1	MLLSKINSLAHLRAAPCNDLHATKLAPGKEKEPLESQYQVGPLLGSGGFG...	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