Details of the Drug

General Information of Drug (ID: DMTK9M6)

Drug Name
PMID28454500-Compound-57
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 577.6
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C31H31NO8S
IUPAC Name
3-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-3-(4-methoxyphenyl)propanoic acid
Canonical SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)N(CC(=O)O)C2=CC=C(C3=CC=CC=C32)OC(CC(=O)O)C4=CC=C(C=C4)OC)C
InChI
InChI=1S/C31H31NO8S/c1-19-15-20(2)31(21(3)16-19)41(37,38)32(18-30(35)36)26-13-14-27(25-8-6-5-7-24(25)26)40-28(17-29(33)34)22-9-11-23(39-4)12-10-22/h5-16,28H,17-18H2,1-4H3,(H,33,34)(H,35,36)
InChIKey
PSPVUIANHULZSQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135315519
TTD ID
D00TVL

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.