Details of the Drug

General Information of Drug (ID: DMAXKPC)

• Drug Name: Monoaryl-1,2-diamine derivative 3
• Synonyms: PMID29473428-Compound-64
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 482.6
  Logarithm of the Partition Coefficient (xlogp); 6.5
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C23H29F3N4O2S
  IUPAC Name: 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid
  Canonical SMILES: CC(C)CN(C1CCCCC1)C2=C(C=C(C=C2)C3CC3C(=O)O)NC4=NC(=NS4)C(F)(F)F
  InChI: InChI=1S/C23H29F3N4O2S/c1-13(2)12-30(15-6-4-3-5-7-15)19-9-8-14(16-11-17(16)20(31)32)10-18(19)27-22-28-21(29-33-22)23(24,25)26/h8-10,13,15-17H,3-7,11-12H2,1-2H3,(H,31,32)(H,27,28,29)
  InChIKey: NXZKEHFQEXBLSD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 126722449
  TTD ID: D03ZMX

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.