Details of the Drug

General Information of Drug (ID: DMKIS26)

• Drug Name: PMID29473428-Compound-54
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 567.5
  Logarithm of the Partition Coefficient (xlogp); 6.7
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C27H28BrFN6O2
  IUPAC Name: 1-[3-bromo-2-heptan-4-yloxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(2-fluorophenyl)urea
  Canonical SMILES: CCCC(CCC)OC1=C(C=C(C=C1Br)C2=CC=CC=C2C3=NNN=N3)NC(=O)NC4=CC=CC=C4F
  InChI: InChI=1S/C27H28BrFN6O2/c1-3-9-18(10-4-2)37-25-21(28)15-17(19-11-5-6-12-20(19)26-32-34-35-33-26)16-24(25)31-27(36)30-23-14-8-7-13-22(23)29/h5-8,11-16,18H,3-4,9-10H2,1-2H3,(H2,30,31,36)(H,32,33,34,35)
  InChIKey: RCDIDCDPBBVKLP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 121339537
  TTD ID: D0YY4R

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.