Details of the Drug

General Information of Drug (ID: DMM3SWV)

• Drug Name: Biphenyl derivative 3
• Synonyms: PMID29473428-Compound-57
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 655.6
  Logarithm of the Partition Coefficient (xlogp); 8
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 12
• Chemical Identifiers:
  Formula: C32H27F6N7O2
  IUPAC Name: 1-(4-methylphenyl)-3-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]urea
  Canonical SMILES: CC1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)C3=CC=CC=C3C4=NNN=N4)N(CCC(F)(F)F)CC5=CC=C(C=C5)OC(F)(F)F
  InChI: InChI=1S/C32H27F6N7O2/c1-20-6-11-23(12-7-20)39-30(46)40-27-18-22(25-4-2-3-5-26(25)29-41-43-44-42-29)10-15-28(27)45(17-16-31(33,34)35)19-21-8-13-24(14-9-21)47-32(36,37)38/h2-15,18H,16-17,19H2,1H3,(H2,39,40,46)(H,41,42,43,44)
  InChIKey: ZBBKUFMLKWFYDD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 121469252
  TTD ID: D0B7LR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Indoleamine 2,3-dioxygenase 1 (IDO1)	TTZJYKH	I23O1_HUMAN	Inhibitor	[1]

References

• [1] A patent review of IDO1 inhibitors for cancer.Expert Opin Ther Pat. 2018 Apr;28(4):317-330.