Details of the Drug

General Information of Drug (ID: DMPULIC)

Drug Name
4-(2-cyclohexylethoxy) aniline derivative 4
Synonyms PMID28454500-Compound-90
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 489.4
Logarithm of the Partition Coefficient (xlogp) 5.6
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C24H29BrN2O4
IUPAC Name
2-[2-(3-bromoanilino)-2-oxoethoxy]-N-[4-(2-cyclohexylethoxy)phenyl]acetamide
Canonical SMILES
C1CCC(CC1)CCOC2=CC=C(C=C2)NC(=O)COCC(=O)NC3=CC(=CC=C3)Br
InChI
InChI=1S/C24H29BrN2O4/c25-19-7-4-8-21(15-19)27-24(29)17-30-16-23(28)26-20-9-11-22(12-10-20)31-14-13-18-5-2-1-3-6-18/h4,7-12,15,18H,1-3,5-6,13-14,16-17H2,(H,26,28)(H,27,29)
InChIKey
SUIJKJPCTOXCER-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3886018
TTD ID
D0T7WW

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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

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.