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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL6005715
TTD ID
D0Y1WA
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Small molecule activators of NRF2 pathway. US9737525.