olomoucine (CHEBI:44661)

ChEBI > Main

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name	olomoucine

ChEBI ID	CHEBI:44661

Definition	A 9H-purine that is substituted by a (2-hydroxyethyl)nitrilo, benzylnitrilo and a methyl group at positions 2,6 and 9, respectively. It is a cyclin-dependent kinase inhibitor.

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

Supplier Information

Download	Molfile XML SDF

more structures >>

Formula

C15H18N6O

Net Charge

Average Mass

298.350

Monoisotopic Mass

298.15421

InChI

InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)

InChIKey

GTVPOLSIJWJJNY-UHFFFAOYSA-N

SMILES

CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO

Roles Classification
Chemical Role(s):	Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound )

Biological Role(s):	EC 2.7.11.22 (cyclin-dependent kinase) inhibitor An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of cyclin-dependent kinase (EC 2.7.11.22).

ChEBI Ontology
Outgoing	olomoucine (CHEBI:44661) has role EC 2.7.11.22 (cyclin-dependent kinase) inhibitor (CHEBI:82665) olomoucine (CHEBI:44661) is a 2,6-diaminopurines (CHEBI:38001) olomoucine (CHEBI:44661) is a ethanolamines (CHEBI:23981)

IUPAC Name

2-{[6-(benzylamino)-9-methyl-9H-purin-2-yl]amino}ethanol

Synonyms	Sources
2-(2-hydroxyethylamino)-6-(benzylamino)-9-methylpurine	ChemIDplus
2-(hydroxyethylamino)-6-benzylamino-9-methylpurine	ChEBI
2-[[9-methyl-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-ethanol	ChEBI
2-{[6-(benzylamino)-9-methyl-9H-purin-2-yl]amino}ethan-1-ol	IUPAC
6-(benzylamino)-2-(2-hydroxyethylamino)-9-methylpurine	ChEBI
olomucine	LINCS

Registry Number	Type	Source
101622-51-9	CAS Registry Number	ChemIDplus

Last Modified

30 October 2019