Details of the Drug

General Information of Drug (ID: DMLBEPW)

Drug Name
Salicylic acid derivative 6
Synonyms PMID26394986-Compound-18
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 625.6
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C29H28F5N3O5S
IUPAC Name
4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-N-hydroxybenzamide
Canonical SMILES
CN(CC(=O)N(CC1=CC=C(C=C1)C2CCCCC2)C3=CC=C(C=C3)C(=O)NO)S(=O)(=O)C4=C(C(=C(C(=C4F)F)F)F)F
InChI
InChI=1S/C29H28F5N3O5S/c1-36(43(41,42)28-26(33)24(31)23(30)25(32)27(28)34)16-22(38)37(21-13-11-20(12-14-21)29(39)35-40)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h7-14,18,40H,2-6,15-16H2,1H3,(H,35,39)
InChIKey
QPSUYVALAOXFGL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
72550504
CAS Number
1456632-41-9
TTD ID
D03ARS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Signal transducer and activator of transcription 3 (STAT3) TTH8FZW STAT3_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
Signal transducer and activator of transcription 3 (STAT3) DTT STAT3 6.50E-03 -0.12 -0.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 A STAT inhibitor patent review: progress since 2011.Expert Opin Ther Pat. 2015;25(12):1397-421.