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
CHEBI:44661
CAS Number
101622-51-9
DrugBank ID
DB02116
TTD ID
D00BPA

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]
Transcription factor Sp1 (SP1) OTISPT4X SP1_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.