Details of the Drug

General Information of Drug (ID: DMU8FC1)

• Drug Name: 1-phenyl-1,3,4-triazole derivative 3
• Synonyms: PMID28454500-Compound-78
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 425.5
  Logarithm of the Partition Coefficient (xlogp); 5.2
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C23H15N5O2S
  IUPAC Name: 8-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroquinoline
  Canonical SMILES: C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SC4=C5C(=C(C=C4)[N+](=O)[O-])C=CC=N5
  InChI: InChI=1S/C23H15N5O2S/c29-28(30)19-13-14-20(21-18(19)12-7-15-24-21)31-23-26-25-22(16-8-3-1-4-9-16)27(23)17-10-5-2-6-11-17/h1-15H
  InChIKey: RAPJMMAHETVTFD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 3071025
  CAS Number: 87236-38-2
  TTD ID: D0I2DV

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.