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

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ChEBI Name (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane dihydrochloride
ChEBI ID CHEBI:137694
ChEBI ASCII Name (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane dihydrochloride
Definition A 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).
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Sabrina Toro
Supplier Information
Download Molfile XML SDF
Formula C16H23Cl2N3O2S
Net Charge 0
Average Mass 392.345
Monoisotopic Mass 391.08880
InChI InChI=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
InChIKey BFOPDSJOLUQULZ-GXKRWWSZSA-N
SMILES N1=CC2=C(C(=C1)C)C(=CC=C2)S(N3[C@H](CNCCC3)C)(=O)=O.Cl.Cl
Roles Classification
Biological Role(s): 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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (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 Sources
dimethyl fasudil dihydrochloride ChEBI
H-1152 dihydrochloride ChEBI
ROCK inhibitor SUBMITTER
Registry Number Type Source
14609918 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
23065705 PubMed citation Europe PMC
25130721 PubMed citation Europe PMC
25816133 PubMed citation Europe PMC
26227060 PubMed citation Europe PMC
26236689 PubMed citation Europe PMC
Last Modified
05 September 2017