Details of the Drug

General Information of Drug (ID: DMS5EHL)

• Drug Name: 1-phenyl-1,3,4-triazole derivative 1
• Synonyms: PMID28454500-Compound-76
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 455.5
  Logarithm of the Partition Coefficient (xlogp); 5.1
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C24H17N5O3S
  IUPAC Name: 5-nitro-8-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]quinoline
  Canonical SMILES: C1=CC=C(C=C1)N2C(=NN=C2SC3=C4C(=C(C=C3)[N+](=O)[O-])C=CC=N4)COC5=CC=CC=C5
  InChI: InChI=1S/C24H17N5O3S/c30-29(31)20-13-14-21(23-19(20)12-7-15-25-23)33-24-27-26-22(16-32-18-10-5-2-6-11-18)28(24)17-8-3-1-4-9-17/h1-15H,16H2
  InChIKey: RVYWJVIYWKCDEE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 74229666
  TTD ID: D09MSN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Keap1-Nrf2[DLG] PPI (KEAP1-Nrf2 DLG)	TT956B0	KEAP1_HUMAN-NF2L2_HUMAN	Modulator	[1]
Nuclear factor erythroid 2-related factor 2 (Nrf2)	TTA6ZN2	NF2L2_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Nuclear factor erythroid 2-related factor 2 (Nrf2)	DTT	NFE2L2	4.75E-12	-0.28	-0.58

References

• [1] Recent progress in the development of small molecule Nrf2 modulators: a patent review (2012-2016).Expert Opin Ther Pat. 2017 Jul;27(7):763-785.