Details of the Drug

General Information of Drug (ID: DMW86YI)

Drug Name
3-phenyl propanoic derivative 1
Synonyms PMID28454500-Compound-67
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 183.61
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C9H8ClO2-
IUPAC Name
3-(4-chlorophenyl)propanoate
Canonical SMILES
C1=CC(=CC=C1CCC(=O)[O-])Cl
InChI
InChI=1S/C9H9ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)/p-1
InChIKey
BBSLOKZINKEUCR-UHFFFAOYSA-M
Cross-matching ID
PubChem CID
4685764
TTD ID
D0O6LW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Keap1-Nrf2[ETGE] PPI (KEAP1-Nrf2 ETGE) TTHQJI6 KEAP1_HUMAN-NF2L2_HUMAN Modulator [1]
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.