Details of the Drug

General Information of Drug (ID: DM45COR)

• Drug Name: Chalcone derivative 4
• Synonyms: PMID28454500-Compound-19
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 273.71
  Logarithm of the Partition Coefficient (xlogp); 3.6
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C15H12ClNO2
  IUPAC Name: (E)-3-(2-chlorophenyl)-1-(3-methoxypyridin-2-yl)prop-2-en-1-one
  Canonical SMILES: COC1=C(N=CC=C1)C(=O)/C=C/C2=CC=CC=C2Cl
  InChI: InChI=1S/C15H12ClNO2/c1-19-14-7-4-10-17-15(14)13(18)9-8-11-5-2-3-6-12(11)16/h2-10H,1H3/b9-8+
  InChIKey: ADUCKBZUFASKCP-CMDGGOBGSA-N
• Cross-matching ID:
  PubChem CID: 118567653
  TTD ID: D02SPI

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.