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CHEBI:142835 - (R)-DRF053 hydrochloride hydrate

ChEBI IDCHEBI:142835
ChEBI Name(R)-DRF053 hydrochloride hydrate
Stars
ASCII Name(R)-DRF053 hydrochloride hydrate
DefinitionA hydrochloride and hydrate of DRF053, an analogue (and more potent version) of roscovitine - it is 2 fold more potent against cyclin dependent kinase 5 (CDK5) and >150 times more potent against CDK1. Formula C23H27N7O·xHCl·yH2O.
Last Modified4 January 2019
Submittersabrina, zfin
DownloadsMolfile
FormulaC23H27N7O.H2O.HCl
Net Charge0
Average Mass471.993
Monoisotopic Mass471.21495
SMILESCC[C@H](CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1.Cl.O
InChIInChI=1S/C23H27N7O.ClH.H2O/c1-4-17(13-31)27-23-28-21(20-22(29-23)30(14-25-20)15(2)3)26-18-9-7-8-16(12-18)19-10-5-6-11-24-19;;/h5-12,14-15,17,31H,4,13H2,1-3H3,(H2,26,27,28,29);1H;1H2/t17-;;/m1../s1
InChIKeyZOSNTFVWVJFXQO-ZEECNFPPSA-N
Roles Classification
Biological Role:
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 Relation(s)
(R)-DRF053 hydrochloride hydrate (CHEBI:142835) has part (R)-DRF053 (CHEBI:142838)
(R)-DRF053 hydrochloride hydrate (CHEBI:142835) has role EC 2.7.11.22 (cyclin-dependent kinase) inhibitor (CHEBI:82665)
(R)-DRF053 hydrochloride hydrate (CHEBI:142835) is a hydrate (CHEBI:35505)
(R)-DRF053 hydrochloride hydrate (CHEBI:142835) is a hydrochloride (CHEBI:36807)
IUPAC Name 
(2R)-2-({9-isopropyl-6-[3-(pyridin-2-yl)anilino]-9H-purin-2-yl}amino)butan-1-ol hydrochloride hydrate
Synonyms  Source
2-[[9-(1-methylethyl)-6-[[3-(2-pyridinyl)phenyl]amino]- 9H-purin-2-yl]amino]-1-butanol hydrochloride hydrateSUBMITTER
(R)-DRF053.HCl.H2OChEBI
(R)-DRF053·xHCl·yH2OChEBI
Manual XrefsDatabases
329798839PubChem Compound