Details of the Drug

General Information of Drug (ID: DMNAFG1)

Drug Name
Olomoucine
Synonyms
olomoucine; 101622-51-9; 4erk; UNII-6A839B2HYS; 2-(2-Hydroxyethylamino)-6-benzylamino-9-methylpurine; 6A839B2HYS; CHEMBL280074; 2-{[6-(benzylamino)-9-methyl-9h-purin-2-yl]amino}ethanol; 6-Benzylamino-2-(2-hydroxyethylamino)-9-methylpurine; 6-(Benzylamino)-2-(2-hydroxyethylamino)-9-methylpurine; Ethanol,2-[[9-methyl-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-; OLO; 2-(Hydroxyethylamino)-6-benzylamino-9-methylpurine; 6-Benylamino-2-(2-hydroxyethylamino)-9-methylpurine
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 298.34
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C15H18N6O
IUPAC Name
2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]ethanol
Canonical SMILES
CN1C=NC2=C(N=C(N=C21)NCCO)NCC3=CC=CC=C3
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
Cross-matching ID
PubChem CID
4592
ChEBI ID
CHEMBL280074
CAS Number
101622-51-9
UNII
6A839B2HYS
DrugBank ID
DB02116
TTD ID
D00BPA
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
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
Cyclin-dependent kinase 1 (CDK1) TTH6V3D CDK1_HUMAN Binder [1]
Cyclin-dependent kinase 2 (CDK2) TT7HF4W CDK2_HUMAN Inhibitor [2]
Cyclin-dependent kinase 5 (CDK5) TTL4Q97 CDK5_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Retinoblastoma-associated protein (RB1) OTQJUJMZ RB_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Cyclin-dependent kinase 1 (CDK1) DTT CDK1 5.27E-108 1.97 3.12
Cyclin-dependent kinase 2 (CDK2) DTT CDK2 2.28E-06 0.12 0.19
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Antiproliferative activity of olomoucine II, a novel 2,6,9-trisubstituted purine cyclin-dependent kinase inhibitor. Cell Mol Life Sci. 2005 Aug;62(15):1763-71.
2 Pharmacological inhibitors of cyclin-dependent kinases. Trends Pharmacol Sci. 2002 Sep;23(9):417-25.
3 The expression of retinoblastoma and Sp1 is increased by low concentrations of cyclin-dependent kinase inhibitors. Eur J Biochem. 2003 Dec;270(24):4809-22. doi: 10.1046/j.1432-1033.2003.03874.x.