Details of the Drug

General Information of Drug (ID: DMSMBCO)

• Drug Name: Chalcone derivative 1
• Synonyms: PMID28454500-Compound-16
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 306.28
  Logarithm of the Partition Coefficient (xlogp); 4.5
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C17H13F3O2
  IUPAC Name: (E)-1-(2-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
  Canonical SMILES: COC1=CC=CC=C1C(=O)/C=C/C2=CC=CC=C2C(F)(F)F
  InChI: InChI=1S/C17H13F3O2/c1-22-16-9-5-3-7-13(16)15(21)11-10-12-6-2-4-8-14(12)17(18,19)20/h2-11H,1H3/b11-10+
  InChIKey: BDZOPPCXQXPRKH-ZHACJKMWSA-N
• Cross-matching ID:
  PubChem CID: 53262706
  TTD ID: D0U9TR

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.