Details of the Drug

General Information of Drug (ID: DMVP7DL)

• Drug Name: PMID29473428-Compound-58
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 515.5
  Logarithm of the Partition Coefficient (xlogp); 6.1
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C25H30F5N3O3
  IUPAC Name: 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4,4,4-trifluorobutanoic acid
  Canonical SMILES: CC(C)CN(CC(C)C)C1=C(C=C(C=C1)C(CC(=O)O)C(F)(F)F)NC(=O)NC2=C(C=C(C=C2)F)F
  InChI: InChI=1S/C25H30F5N3O3/c1-14(2)12-33(13-15(3)4)22-8-5-16(18(11-23(34)35)25(28,29)30)9-21(22)32-24(36)31-20-7-6-17(26)10-19(20)27/h5-10,14-15,18H,11-13H2,1-4H3,(H,34,35)(H2,31,32,36)
  InChIKey: LLRWXYAXYSABOE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 118898844
  TTD ID: D09HVV

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.