Details of the Drug

General Information of Drug (ID: DMOERXK)

Drug Name
L-751250
Synonyms
Purvalanol B; 212844-54-7; PURVALANOL; Purvalanol B(NG-95); (R)-2-chloro-4-((2-((1-hydroxy-3-methylbutan-2-yl)amino)-9-isopropyl-9H-purin-6-yl)amino)benzoic acid; (2R)-2-[[6-[(3-CHLORO-4-CARBOXYPHENYL)AMINO]-9-(1-METHYLETHYL)-9H-PURIN-2-YL]AMINO]-3-METHYL-1-BUTANOL; CHEMBL23254; CHEBI:49840; NG 95; NG-95; C20H25ClN6O3; 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid; J-502183; PVB
Indication
Disease Entry ICD 11 Status REF
Obesity 5B81 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 432.9
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C20H25ClN6O3
IUPAC Name
2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid
Canonical SMILES
CC(C)[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=C(C=C3)C(=O)O)Cl
InChI
InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1
InChIKey
ZKDXRFMOHZVXSG-HNNXBMFYSA-N
Cross-matching ID
PubChem CID
448991
ChEBI ID
CHEMBL23254
CAS Number
212844-54-7
DrugBank ID
DB02733
TTD ID
D0WS1V
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor beta-3 (ADRB3) TTMXGCW ADRB3_HUMAN Agonist [1]
Cyclin-dependent kinase 1 (CDK1) TTH6V3D CDK1_HUMAN Binder [2]
Cyclin-dependent kinase 2 (CDK2) TT7HF4W CDK2_HUMAN Inhibitor [3]
Cyclin-dependent kinase 5 (CDK5) TTL4Q97 CDK5_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Obesity
ICD Disease Classification 5B81
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Adrenergic receptor beta-3 (ADRB3) DTT ADRB3 7.81E-01 0.02 0.16
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Emerging drugs for obesity: linking novel biological mechanisms to pharmaceutical pipelines. Expert Opin Emerg Drugs. 2005 Aug;10(3):643-60.
2 Down-regulation of survivin in nitric oxide-induced cell growth inhibition and apoptosis of the human lung carcinoma cells. J Biol Chem. 2004 May 7;279(19):20267-76.
3 Pharmacological inhibitors of cyclin-dependent kinases. Trends Pharmacol Sci. 2002 Sep;23(9):417-25.