Details of the Drug

General Information of Drug (ID: DML5G6D)

• Drug Name: PMID29473428-Compound-71
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 410.9
  Logarithm of the Partition Coefficient (xlogp); 6
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C21H22ClF3N2O
  IUPAC Name: N-(4-chlorophenyl)-2-[4-[2-(trifluoromethyl)pyridin-4-yl]cyclohexyl]propanamide
  Canonical SMILES: CC(C1CCC(CC1)C2=CC(=NC=C2)C(F)(F)F)C(=O)NC3=CC=C(C=C3)Cl
  InChI: InChI=1S/C21H22ClF3N2O/c1-13(20(28)27-18-8-6-17(22)7-9-18)14-2-4-15(5-3-14)16-10-11-26-19(12-16)21(23,24)25/h6-15H,2-5H2,1H3,(H,27,28)
  InChIKey: WSWKMGSCQQQPBU-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 138490227
  ChEBI ID: CHEMBL5184643
  TTD ID: D0H3ZZ

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.