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CHEBI:137694 - (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane dihydrochloride

ChEBI IDCHEBI:137694
ChEBI Name(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane dihydrochloride
Stars
ASCII Name(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane dihydrochloride
DefinitionA hydrochloride salt resulting from the reaction of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane with 2 mol eq. of hydrogen chloride. An ATP-competitive inhibitor of Rho kinase (ROCK).
Last Modified5 September 2017
Submittersabrina, zfin
DownloadsMolfile
FormulaC16H21N3O2S.2HCl
Net Charge0
Average Mass392.352
Monoisotopic Mass391.08880
SMILESCc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12.Cl.Cl
InChIInChI=1S/C16H21N3O2S.2ClH/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;2*1H/t13-;;/m0../s1
InChIKeyBFOPDSJOLUQULZ-GXKRWWSZSA-N
Roles Classification
Biological Role:
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor  An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of non-specific serine/threonine protein kinase (EC 2.7.11.1), a kinase enzyme involved in phosphorylation of hydroxy group of serine or threonine.
ChEBI Ontology
Outgoing Relation(s)
(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane dihydrochloride (CHEBI:137694) has part (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+) (CHEBI:138382)
(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane dihydrochloride (CHEBI:137694) has role EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor (CHEBI:50925)
(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane dihydrochloride (CHEBI:137694) is a hydrochloride (CHEBI:36807)
IUPAC Name 
4-methyl-5-[(2S)-2-methyl-1,4-diazepane-1-sulfonyl]isoquinoline dihydrochloride
Synonyms  Source
ROCK inhibitorSUBMITTER
H-1152 dihydrochlorideChEBI
dimethyl fasudil dihydrochlorideChEBI
Registry NumbersSources
Reaxys:14609918Reaxys
Citations