IQP

1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE

Created:	1999-07-08
Last modified:	2020-06-05

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2 entries where IQP is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	1
Bond Count	39
Aromatic Bond Count	11

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Chemical Component Summary
Name	1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE
Synonyms	H-7
Systematic Name (OpenEye OEToolkits)	5-[(1R,2S)-2-methylpiperazin-1-yl]sulfonylisoquinoline
Formula	C₁₄ H₁₇ N₃ O₂ S
Molecular Weight	291.369
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c2c1ccncc1ccc2)N3C(C)CNCC3
SMILES	CACTVS	3.341	C[CH]1CNCCN1[S](=O)(=O)c2cccc3cnccc23
SMILES	OpenEye OEToolkits	1.5.0	CC1CNCCN1S(=O)(=O)c2cccc3c2ccnc3
Canonical SMILES	CACTVS	3.341	C[C@H]1CNCCN1[S](=O)(=O)c2cccc3cnccc23
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@H]1CNCC[N@]1S(=O)(=O)c2cccc3c2ccnc3
InChI	InChI	1.03	InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/t11-/m0/s1
InChIKey	InChI	1.03	BDVFVCGFMNCYPV-NSHDSACASA-N

Drug Info: DrugBank

DrugBank ID	DB07996
Name	5-(2-methylpiperazine-1-sulfonyl)isoquinoline
Groups	experimental
Synonyms	1-(5-Isoquinolinesulfonyl)-2-methylpiperazine 1-(5-Isoquinolinylsulfonyl)-2-methylpiperazine 5-(2-methylpiperazine-1-sulfonyl)isoquinoline
Categories	Enzyme Inhibitors Heterocyclic Compounds, Fused-Ring Isoquinolines Piperazines Sulfonamides Sulfones Sulfur Compounds
CAS number	84477-87-2

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
cAMP-dependent protein kinase catalytic subunit alpha	MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTL...	unknown
cAMP-dependent protein kinase inhibitor alpha	MTDVETTYADFIASGRTGRRNAIHDILVSSASGNSNELALKLAGLDINKT...	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