Details of the Drug

General Information of Drug (ID: DM4AFHY)

Drug Name
PMID26161698-Compound-25
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 481.5
Logarithm of the Partition Coefficient (xlogp) 5.6
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C24H21F2N5O2S
IUPAC Name
4-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine
Canonical SMILES
CS(=N)(=O)CC1=CC(=CC=C1)NC2=NC=NC(=N2)C3=C(C=C(C=C3)F)OCC4=CC(=CC=C4)F
InChI
InChI=1S/C24H21F2N5O2S/c1-34(27,32)14-17-5-3-7-20(11-17)30-24-29-15-28-23(31-24)21-9-8-19(26)12-22(21)33-13-16-4-2-6-18(25)10-16/h2-12,15,27H,13-14H2,1H3,(H,28,29,30,31)
InChIKey
YPAQXRURXUKFGB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71618654
TTD ID
D0GQ7L

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.