H52

(S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE

Created:	2003-08-26
Last modified:	2011-06-04

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6 entries where H52 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	1
Bond Count	45
Aromatic Bond Count	11

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Chemical Component Summary
Name	(S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE
Systematic Name (OpenEye OEToolkits)	4-methyl-5-[[(1S,2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
Formula	C₁₆ H₂₁ N₃ O₂ S
Molecular Weight	319.422
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c2c1c(cncc1ccc2)C)N3C(CNCCC3)C
SMILES	CACTVS	3.341	C[CH]1CNCCCN1[S](=O)(=O)c2cccc3cncc(C)c23
SMILES	OpenEye OEToolkits	1.5.0	Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCNCC3C
Canonical SMILES	CACTVS	3.341	C[C@H]1CNCCCN1[S](=O)(=O)c2cccc3cncc(C)c23
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1cncc2c1c(ccc2)S(=O)(=O)[N@]3CCCNC[C@@H]3C
InChI	InChI	1.03	InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1
InChIKey	InChI	1.03	AWDORCFLUJZUQS-ZDUSSCGKSA-N

Drug Info: DrugBank

DrugBank ID	DB07876
Name	(S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE
Groups	experimental
Synonyms	(S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE

Drug Targets

Name	Target Sequence	Pharmacological Action
cAMP-dependent protein kinase catalytic subunit alpha	MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTL...	unknown
cAMP-dependent protein kinase inhibitor alpha	MTDVETTYADFIASGRTGRRNAIHDILVSSASGNSNELALKLAGLDINKT...	unknown
Rho-associated protein kinase 1	MSTGDSFETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNK...	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