Details of the Drug

General Information of Drug (ID: DMSDRNQ)

• Drug Name: Aryl 1,2-diamine derivative 1
• Synonyms: PMID29473428-Compound-67
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 420.5
  Logarithm of the Partition Coefficient (xlogp); 3.7
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C24H28N4O3
  IUPAC Name: 1-[5-(4-cyanoanilino)-6-[ethyl(oxan-4-yl)amino]pyridin-3-yl]cyclobutane-1-carboxylic acid
  Canonical SMILES: CCN(C1CCOCC1)C2=C(C=C(C=N2)C3(CCC3)C(=O)O)NC4=CC=C(C=C4)C#N
  InChI: InChI=1S/C24H28N4O3/c1-2-28(20-8-12-31-13-9-20)22-21(27-19-6-4-17(15-25)5-7-19)14-18(16-26-22)24(23(29)30)10-3-11-24/h4-7,14,16,20,27H,2-3,8-13H2,1H3,(H,29,30)
  InChIKey: OQNDTVBPYVYWIY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 130331124
  TTD ID: D03CYB

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.