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

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

ChEBI ID	CHEBI:88220
ChEBI Name	(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane
Stars
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.
Secondary ChEBI ID	CHEBI:42923
Last Modified	5 September 2017
Submitter	Steve
Downloads	Molfile

Formula	C16H21N3O2S
Net Charge	0
Average Mass	319.430
Monoisotopic Mass	319.13545
SMILES	Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12
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

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

Manual Xrefs	Databases
H52	PDBeChem

Registry Numbers	Sources
Reaxys:10182519	Reaxys

Citations