Details of the Drug

General Information of Drug (ID: DMAV8LM)

Drug Name
N-phenyl-pyrimidin-4-amine derivative 1
Synonyms PMID26161698-Compound-30
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 543.5
Logarithm of the Partition Coefficient (xlogp) 7.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C19H13F8N5OS2
IUPAC Name
[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(pentafluoro-lambda6-sulfanyl)phenyl]methyl-methyl-oxo-lambda6-sulfanylidene]cyanamide
Canonical SMILES
CS(=NC#N)(=O)CC1=CC(=CC(=C1)S(F)(F)(F)(F)F)NC2=NC=C(C(=N2)C3=C(C=C(C=C3)F)F)F
InChI
InChI=1S/C19H13F8N5OS2/c1-34(33,30-10-28)9-11-4-13(7-14(5-11)35(23,24,25,26)27)31-19-29-8-17(22)18(32-19)15-3-2-12(20)6-16(15)21/h2-8H,9H2,1H3,(H,29,31,32)
InChIKey
ASMMFFMWZUTPQZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
74763288
TTD ID
D0AY5G

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cyclin-dependent kinase 2 (CDK2) TT7HF4W CDK2_HUMAN Inhibitor [1]
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 2 (CDK2) DTT CDK2 2.28E-06 0.12 0.19
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.