Details of the Drug

General Information of Drug (ID: DMW7HKS)

• Drug Name: Aryl sulphoxide imine derivative 1
• Synonyms: PMID29473428-Compound-19
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 435.27
  Logarithm of the Partition Coefficient (xlogp); 2.5
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C13H16BrFN6O3S
  IUPAC Name: N'-(3-bromo-4-fluorophenyl)-4-[2-(N,S-dimethylsulfonimidoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
  Canonical SMILES: CN=S(=O)(C)CCNC1=NON=C1C(=NC2=CC(=C(C=C2)F)Br)NO
  InChI: InChI=1S/C13H16BrFN6O3S/c1-16-25(2,23)6-5-17-12-11(20-24-21-12)13(19-22)18-8-3-4-10(15)9(14)7-8/h3-4,7,22H,5-6H2,1-2H3,(H,17,21)(H,18,19)
  InChIKey: LLCCKYPCVYUSQH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 137199860
  TTD ID: D0YW4T

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.