Details of the Drug

General Information of Drug (ID: DMXI3O0)

• Drug Name: AC1LFGWU
• Synonyms: AC1LFGWU; Oprea1_144688; SCHEMBL16409995; ZINC310666; STK508156; AKOS003273711; MCULE-1481833521; ST45014551; SR-01000248344; SR-01000248344-1; 8-(4-methyl(1,2,4-triazol-3-ylthio))-5-nitroquinoline; 8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroquinoline; 8-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-5-nitroquinoline
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 287.3
  Logarithm of the Partition Coefficient (xlogp); 1.9
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C12H9N5O2S
  IUPAC Name: 8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroquinoline
  Canonical SMILES: CN1C=NN=C1SC2=C3C(=C(C=C2)[N+](=O)[O-])C=CC=N3
  InChI: InChI=1S/C12H9N5O2S/c1-16-7-14-15-12(16)20-10-5-4-9(17(18)19)8-3-2-6-13-11(8)10/h2-7H,1H3
  InChIKey: RMYCZXRLBFQOFF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 802800
  CAS Number: 345991-02-8
  TTD ID: D07YHN

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.