Details of the Drug

General Information of Drug (ID: DMWLPEB)

Drug Name
Naphthalene derivative 1
Synonyms PMID28454500-Compound-62
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 523.5
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C25H24F3NO6S
IUPAC Name
propan-2-yl 2-[4-[(2,4-dimethylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]-4,4,4-trifluoro-3-oxobutanoate
Canonical SMILES
CC1=CC(=C(C=C1)S(=O)(=O)NC2=CC(=C(C3=CC=CC=C32)O)C(C(=O)C(F)(F)F)C(=O)OC(C)C)C
InChI
InChI=1S/C25H24F3NO6S/c1-13(2)35-24(32)21(23(31)25(26,27)28)18-12-19(16-7-5-6-8-17(16)22(18)30)29-36(33,34)20-10-9-14(3)11-15(20)4/h5-13,21,29-30H,1-4H3
InChIKey
PCUXRYBEDDOJPT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3294285
TTD ID
D02FWA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Keap1-Nrf2[dual DLG and ETGE] PPI (KEAP1-Nrf2 DLG and ETGE) TTGIZLN 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.