Details of the Drug

General Information of Drug (ID: DM3CVWU)

Drug Name
Aryl pyrimidine derivative 1
Synonyms PMID26161698-Compound-43
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 312.37
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C17H20N4O2
IUPAC Name
N-[6-(2-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
Canonical SMILES
COC1=CC=CC=C1C2=CC(=NC=N2)NC(=O)C3CCCNC3
InChI
InChI=1S/C17H20N4O2/c1-23-15-7-3-2-6-13(15)14-9-16(20-11-19-14)21-17(22)12-5-4-8-18-10-12/h2-3,6-7,9,11-12,18H,4-5,8,10H2,1H3,(H,19,20,21,22)
InChIKey
HWNURWPCYJPMQP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25227433
TTD ID
D03YMA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cyclin-dependent kinase 9 (CDK9) TT1LVF2 CDK9_HUMAN Inhibitor [1]
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 9 (CDK9) DTT CDK9 4.38E-01 -0.04 -0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Cyclin-dependent kinase inhibitors for cancer therapy: a patent review (2009 - 2014).Expert Opin Ther Pat. 2015;25(9):953-70.