Details of the Drug

General Information of Drug (ID: DM4OGKH)

Drug Name
Salicylic acid derivative 3
Synonyms PMID26394986-Compound-14a
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 770.7
Logarithm of the Partition Coefficient (xlogp) 8.8
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C36H30F8N2O6S
IUPAC Name
4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[2-(trifluoromethyl)phenyl]methyl]amino]acetyl]amino]-2-hydroxybenzoic acid
Canonical SMILES
C1CCC(CC1)C2=CC=C(C=C2)CN(C3=CC(=C(C=C3)C(=O)O)O)C(=O)CN(CC4=CC=CC=C4C(F)(F)F)S(=O)(=O)C5=C(C(=C(C(=C5F)F)F)F)F
InChI
InChI=1S/C36H30F8N2O6S/c37-29-30(38)32(40)34(33(41)31(29)39)53(51,52)45(18-23-8-4-5-9-26(23)36(42,43)44)19-28(48)46(24-14-15-25(35(49)50)27(47)16-24)17-20-10-12-22(13-11-20)21-6-2-1-3-7-21/h4-5,8-16,21,47H,1-3,6-7,17-19H2,(H,49,50)
InChIKey
UEUVIKQOEXBPOQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
73333953
TTD ID
D09ZCV

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.