(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane (CHEBI:88220)

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ChEBI Name	(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane

ChEBI ID	CHEBI:88220

ChEBI ASCII Name	(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane

Definition	A member of the class of isoquinolines that is the sulfonamide formed by the formal condensation of the sulfo group of 4-methylisoquinoline-5-sulfonic acid with the 1-amino group of (S)-2-methyl-1,4-diazepane.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:42923

Supplier Information

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Formula

C16H21N3O2S

Net Charge

Average Mass

319.424

Monoisotopic Mass

319.13545

InChI

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

AWDORCFLUJZUQS-ZDUSSCGKSA-N

SMILES

N1=CC2=C(C(=C1)C)C(=CC=C2)S(N3[C@H](CNCCC3)C)(=O)=O

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.

ChEBI Ontology
Outgoing	(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane (CHEBI:88220) 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 (CHEBI:88220) is a N-sulfonyldiazepane (CHEBI:46946) (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane (CHEBI:88220) is a isoquinolines (CHEBI:24922) (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane (CHEBI:88220) is conjugate base of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+) (CHEBI:138382)

Incoming	(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+) (CHEBI:138382) is conjugate acid of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane (CHEBI:88220)

IUPAC Name

4-methyl-5-[(2S)-2-methyl-1,4-diazepane-1-sulfonyl]isoquinoline

Synonyms	Sources
(S)-(+)-2-methyl-1-[(4-methyl-5-isoquinolinyl)sulfonyl]homopiperazine	ChEBI
4-methyl-5-{[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl}isoquinoline	PDBeChem
dimethyl fasudil	ChEBI
H 1152	ChEBI
H-1152	ChEBI
H1152	ChEBI

Registry Number	Type	Source
10182519	Reaxys Registry Number	Reaxys

Last Modified

05 September 2017