Details of the Drug

General Information of Drug (ID: DM8F4QP)

• Drug Name: 4-(2-cyclohexylethoxy) aniline derivative 2
• Synonyms: PMID28454500-Compound-88
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 319.4
  Logarithm of the Partition Coefficient (xlogp); 3.6
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C18H25NO4
  IUPAC Name: 4-[4-(2-cyclohexylethoxy)anilino]-4-oxobutanoic acid
  Canonical SMILES: C1CCC(CC1)CCOC2=CC=C(C=C2)NC(=O)CCC(=O)O
  InChI: InChI=1S/C18H25NO4/c20-17(10-11-18(21)22)19-15-6-8-16(9-7-15)23-13-12-14-4-2-1-3-5-14/h6-9,14H,1-5,10-13H2,(H,19,20)(H,21,22)
  InChIKey: NUDKZKXLJIDEDG-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 3365475
  TTD ID: D0ND6T

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.