Details of the Drug

General Information of Drug (ID: DME30O6)

• Drug Name: 4-(2-cyclohexylethoxy) aniline derivative 1
• Synonyms: PMID28454500-Compound-87
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 219.32
  Logarithm of the Partition Coefficient (xlogp); 4.3
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C14H21NO
  IUPAC Name: 4-(2-cyclohexylethoxy)aniline
  Canonical SMILES: C1CCC(CC1)CCOC2=CC=C(C=C2)N
  InChI: InChI=1S/C14H21NO/c15-13-6-8-14(9-7-13)16-11-10-12-4-2-1-3-5-12/h6-9,12H,1-5,10-11,15H2
  InChIKey: KZIPKNLJWRDAKV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 15943048
  CAS Number: 76253-34-4
  TTD ID: D0R2AI

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.