Details of the Drug

General Information of Drug (ID: DM8ZXBS)

• Drug Name: Thiazole derivative 2
• Synonyms: PMID28454500-Compound-83
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 473.4
  Logarithm of the Partition Coefficient (xlogp); 5.9
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C22H14F3N3O4S
  IUPAC Name: 5-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]furan-2-carboxamide
  Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=C(O2)C(=O)NC3=NC=C(S3)CC4=CC=C(C=C4)C(F)(F)F
  InChI: InChI=1S/C22H14F3N3O4S/c23-22(24,25)15-6-4-13(5-7-15)10-17-12-26-21(33-17)27-20(29)19-9-8-18(32-19)14-2-1-3-16(11-14)28(30)31/h1-9,11-12H,10H2,(H,26,27,29)
  InChIKey: GIUVRWFYNOIRLR-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 1298265
  TTD ID: D0T2LN

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.