Details of the Drug

General Information of Drug (ID: DMS0P9E)

• Drug Name: Five-membered heteroaromatic compound 3
• Synonyms: PMID29473428-Compound-46
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 290.4
  Logarithm of the Partition Coefficient (xlogp); 3.8
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C16H19FN2S
  IUPAC Name: 7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
  Canonical SMILES: C1CCC(CC1)(CCC2C3=C(C=CS3)C4=CN=CN24)F
  InChI: InChI=1S/C16H19FN2S/c17-16(6-2-1-3-7-16)8-4-13-15-12(5-9-20-15)14-10-18-11-19(13)14/h5,9-11,13H,1-4,6-8H2
  InChIKey: AQNGWMVFAXPUTC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 130360247
  TTD ID: D0UZ6C

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.