Details of the Drug

General Information of Drug (ID: DMNIPE6)

• Drug Name: Benzo[d]oxazole derivative 1
• Synonyms: PMID28454500-Compound-79
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 339.2
  Logarithm of the Partition Coefficient (xlogp); 4.7
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C17H11BrN2O
  IUPAC Name: 2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-amine
  Canonical SMILES: C1=CC2=C(C=CC=C2Br)C(=C1)C3=NC4=C(O3)C=CC(=C4)N
  InChI: InChI=1S/C17H11BrN2O/c18-14-6-2-3-11-12(14)4-1-5-13(11)17-20-15-9-10(19)7-8-16(15)21-17/h1-9H,19H2
  InChIKey: XWSBTBHNERIRTD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 736095
  TTD ID: D03RTM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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.