736

(11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE

Created:	2005-10-27
Last modified:	2011-06-04

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1 entries where 736 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	1
Bond Count	65
Aromatic Bond Count	12

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Chemical Component Summary
Name	(11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₂₄ H₂₉ Cl N₄ O₂ S
Molecular Weight	473.031
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(N5CCC(C4c1ccc(Cl)cc1C(N2CCNCC2)=Cc3cccnc34)CC5)C
SMILES	CACTVS	3.341	C[S](=O)(=O)N1CCC(CC1)[CH]2c3ccc(Cl)cc3C(=Cc4cccnc24)N5CCNCC5
SMILES	OpenEye OEToolkits	1.5.0	CS(=O)(=O)N1CCC(CC1)C2c3ccc(cc3C(=Cc4c2nccc4)N5CCNCC5)Cl
Canonical SMILES	CACTVS	3.341	C[S](=O)(=O)N1CCC(CC1)[C@H]2c3ccc(Cl)cc3C(=Cc4cccnc24)N5CCNCC5
Canonical SMILES	OpenEye OEToolkits	1.5.0	CS(=O)(=O)N1CCC(CC1)[C@H]2c3ccc(cc3C(=Cc4c2nccc4)N5CCNCC5)Cl
InChI	InChI	1.03	InChI=1S/C24H29ClN4O2S/c1-32(30,31)29-11-6-17(7-12-29)23-20-5-4-19(25)16-21(20)22(28-13-9-26-10-14-28)15-18-3-2-8-27-24(18)23/h2-5,8,15-17,23,26H,6-7,9-14H2,1H3/t23-/m0/s1
InChIKey	InChI	1.03	ZMGCFGGMTCMSDP-QHCPKHFHSA-N

Drug Info: DrugBank

DrugBank ID	DB07216
Name	(11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE
Groups	experimental
Synonyms	(11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha	MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASP...	unknown
Protein farnesyltransferase subunit beta	MASPSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAK...	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