Details of the Drug

General Information of Drug (ID: DM80TDC)

• Drug Name: Benzamide derivative 6
• Synonyms: PMID28454500-Compound-86
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 477.6
  Logarithm of the Partition Coefficient (xlogp); 3.2
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C26H27N3O4S
  IUPAC Name: 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
  Canonical SMILES: C1CN(CC2=CC=CC=C21)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)S(=O)(=O)N5CCOCC5
  InChI: InChI=1S/C26H27N3O4S/c30-26(27-23-7-11-25(12-8-23)34(31,32)29-15-17-33-18-16-29)21-5-9-24(10-6-21)28-14-13-20-3-1-2-4-22(20)19-28/h1-12H,13-19H2,(H,27,30)
  InChIKey: AXIVYOPFBOAPKD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 90448888
  TTD ID: D00PGP

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.