Details of the Drug

General Information of Drug (ID: DMVX9NK)

• Drug Name: AC1LOJYQ
• Synonyms: AC1LOJYQ; SCHEMBL16409996; ZINC1076986; 3-[(4-nitrophenyl)methylsulfanyl]-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole; MCULE-8783896159
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 418.5
  Logarithm of the Partition Coefficient (xlogp); 4.8
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C22H18N4O3S
  IUPAC Name: 3-[(4-nitrophenyl)methylsulfanyl]-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
  Canonical SMILES: C1=CC=C(C=C1)N2C(=NN=C2SCC3=CC=C(C=C3)[N+](=O)[O-])COC4=CC=CC=C4
  InChI: InChI=1S/C22H18N4O3S/c27-26(28)19-13-11-17(12-14-19)16-30-22-24-23-21(15-29-20-9-5-2-6-10-20)25(22)18-7-3-1-4-8-18/h1-14H,15-16H2
  InChIKey: WMFDORZAJHGLBJ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 1264500
  TTD ID: D0Y1WA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
NAD-dependent deacetylase sirtuin-2 (SIRT2)	TTLKF5M	SIR2_HUMAN	Inhibitor	[1]

References

• [1] Small molecule activators of NRF2 pathway. US9737525.