Details of the Drug

General Information of Drug (ID: DMRE2I3)

Drug Name
N-(pyridin-2-yl)pyrimidin-4-amine derivative 1
Synonyms PMID26161698-Compound-24
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 456.4
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C19H16F4N4O3S
IUPAC Name
6-(4-fluoro-2-methoxyphenyl)-N-[4-(methylsulfonylmethyl)-6-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
Canonical SMILES
COC1=C(C=CC(=C1)F)C2=CC(=NC=N2)NC3=CC(=CC(=N3)C(F)(F)F)CS(=O)(=O)C
InChI
InChI=1S/C19H16F4N4O3S/c1-30-15-7-12(20)3-4-13(15)14-8-17(25-10-24-14)27-18-6-11(9-31(2,28)29)5-16(26-18)19(21,22)23/h3-8,10H,9H2,1-2H3,(H,24,25,26,27)
InChIKey
WUAZMKUDCHZMEP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
73672657
TTD ID
D00DDX

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.