Details of the Drug

General Information of Drug (ID: DMR3Z49)

• Drug Name: US9650366, 12
• Synonyms: SCHEMBL17669987; BDBM308061; US9650366, 12
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 525.5
  Logarithm of the Partition Coefficient (xlogp); 3.9
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C25H19F4N7O2
  IUPAC Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-[5-[2-(3-hydroxypropyl)tetrazol-5-yl]pyridin-3-yl]ethynyl]phenyl]urea
  Canonical SMILES: C1=CC(=CC=C1C#CC2=CC(=CN=C2)C3=NN(N=N3)CCCO)NC(=O)NC4=C(C=CC(=C4)C(F)(F)F)F
  InChI: InChI=1S/C25H19F4N7O2/c26-21-9-6-19(25(27,28)29)13-22(21)32-24(38)31-20-7-4-16(5-8-20)2-3-17-12-18(15-30-14-17)23-33-35-36(34-23)10-1-11-37/h4-9,12-15,37H,1,10-11H2,(H2,31,32,38)
  InChIKey: LOBSULBGQKFHGX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 121268883
  TTD ID: D05GPF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tyrosine-protein kinase EIF2AK2 (p68)	TTXEZJ4	E2AK2_HUMAN	Inhibitor	[1]

References

• [1] Heterocycle-substituted pyridyl benzothiophenes as kinase inhibitors. US9650366.