Details of the Drug

General Information of Drug (ID: DMG84D3)

• Drug Name: Chalcone derivative 2
• Synonyms: PMID28454500-Compound-17
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 307.27
  Logarithm of the Partition Coefficient (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C16H12F3NO2
  IUPAC Name: (E)-1-(4-methoxypyridin-3-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
  Canonical SMILES: COC1=C(C=NC=C1)C(=O)/C=C/C2=CC=CC=C2C(F)(F)F
  InChI: InChI=1S/C16H12F3NO2/c1-22-15-8-9-20-10-12(15)14(21)7-6-11-4-2-3-5-13(11)16(17,18)19/h2-10H,1H3/b7-6+
  InChIKey: ZYPJWXKOHCZQCI-VOTSOKGWSA-N
• Cross-matching ID:
  PubChem CID: 118567519
  TTD ID: D0EO3S

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cysteines of Keap1 (KEAP1 Cysteines)	TT3Z6Y9	KEAP1_HUMAN	Modulator	[1]
Nuclear factor erythroid 2-related factor 2 (Nrf2)	TTA6ZN2	NF2L2_HUMAN	Activator	[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.