Details of the Drug

General Information of Drug (ID: DM2G83R)

• Drug Name: Benzimidazole and imadazopyridine carboximidamide compound 1
• Synonyms: PMID29473428-Compound-23
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 468.9
  Logarithm of the Partition Coefficient (xlogp); 3.1
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C20H20ClF3N6O2
  IUPAC Name: N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[2-(3-methoxyazetidin-1-yl)ethylamino]-3H-benzimidazole-4-carboximidamide
  Canonical SMILES: COC1CN(C1)CCNC2=NC3=C(N2)C(=CC(=C3F)F)C(=NC4=CC(=C(C=C4)F)Cl)NO
  InChI: InChI=1S/C20H20ClF3N6O2/c1-32-11-8-30(9-11)5-4-25-20-27-17-12(7-15(23)16(24)18(17)28-20)19(29-31)26-10-2-3-14(22)13(21)6-10/h2-3,6-7,11,31H,4-5,8-9H2,1H3,(H,26,29)(H2,25,27,28)
  InChIKey: DZOQWZPMCBWTQQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 122687657
  TTD ID: D0Q3SU

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.