Details of the Drug

General Information of Drug (ID: DM1VYZ9)

• Drug Name: Biphenyl 1,2-diamine derivative 1
• Synonyms: PMID29473428-Compound-66
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 490.7
  Logarithm of the Partition Coefficient (xlogp); 7.2
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C28H34N4O2S
  IUPAC Name: 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]benzoic acid
  Canonical SMILES: CC(C)CN(C1CCCCC1)C2=C(C=C(C=C2)C3=CC=CC=C3C(=O)O)NC4=NN=C(S4)C5CC5
  InChI: InChI=1S/C28H34N4O2S/c1-18(2)17-32(21-8-4-3-5-9-21)25-15-14-20(22-10-6-7-11-23(22)27(33)34)16-24(25)29-28-31-30-26(35-28)19-12-13-19/h6-7,10-11,14-16,18-19,21H,3-5,8-9,12-13,17H2,1-2H3,(H,29,31)(H,33,34)
  InChIKey: PWIBECCFTAUDGG-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 126722195
  TTD ID: D0T5WX

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	Modulator	[1]

References

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