Details of the Drug

General Information of Drug (ID: DMJU0SO)

Drug Name	4-(2-cyclohexylethoxy) aniline derivative 3
Synonyms	PMID28454500-Compound-89
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	261.36
	Logarithm of the Partition Coefficient (xlogp)	4.3
	Rotatable Bond Count (rotbonds)	5
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	2
Chemical Identifiers	Formula C16H23NO2 IUPAC Name N-[4-(2-cyclohexylethoxy)phenyl]acetamide Canonical SMILES CC(=O)NC1=CC=C(C=C1)OCCC2CCCCC2 InChI InChI=1S/C16H23NO2/c1-13(18)17-15-7-9-16(10-8-15)19-12-11-14-5-3-2-4-6-14/h7-10,14H,2-6,11-12H2,1H3,(H,17,18) InChIKey XXEWOEJZHUIISK-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 15943058 TTD ID D06KOH

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]

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Molecular Interaction Atlas (MIA)

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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

Molecular Expression Atlas (MEA)

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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.