Details of the Drug

General Information of Drug (ID: DMXUNZ1)

• Drug Name: Monoaryl-1,2-diamine derivative 2
• Synonyms: PMID29473428-Compound-63
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 415
  Logarithm of the Partition Coefficient (xlogp); 6.5
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C24H31ClN2O2
  IUPAC Name: 3-[3-(4-chloroanilino)-4-[cyclopropylmethyl(propyl)amino]phenyl]pentanoic acid
  Canonical SMILES: CCCN(CC1CC1)C2=C(C=C(C=C2)C(CC)CC(=O)O)NC3=CC=C(C=C3)Cl
  InChI: InChI=1S/C24H31ClN2O2/c1-3-13-27(16-17-5-6-17)23-12-7-19(18(4-2)15-24(28)29)14-22(23)26-21-10-8-20(25)9-11-21/h7-12,14,17-18,26H,3-6,13,15-16H2,1-2H3,(H,28,29)
  InChIKey: XRVVTNJDVWWYSU-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 122587053
  TTD ID: D0GV6B

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.