Details of the Drug

General Information of Drug (ID: DM4AFHY)

• Drug Name: PMID26161698-Compound-25
• Drug Type: Small molecular drug
• #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
  ChEBI ID: CHEMBL3968833
  TTD ID: D0GQ7L
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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 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

References

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