Details of the Drug

General Information of Drug (ID: DMTSQXE)

Drug Name
PMID26394986-Compound-12
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 637.5
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 16
Chemical Identifiers
Formula
C25H19NO15S2
IUPAC Name
3-[2-[[(6,8-disulfonaphthalen-2-yl)amino]methyl]-3,4,5-trihydroxybenzoyl]oxy-4,5-dihydroxybenzoic acid
Canonical SMILES
C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)S(=O)(=O)O)NCC3=C(C(=C(C=C3C(=O)OC4=CC(=CC(=C4O)O)C(=O)O)O)O)O
InChI
InChI=1S/C25H19NO15S2/c27-17-4-11(24(32)33)5-19(22(17)30)41-25(34)15-8-18(28)23(31)21(29)16(15)9-26-12-2-1-10-3-13(42(35,36)37)7-20(14(10)6-12)43(38,39)40/h1-8,26-31H,9H2,(H,32,33)(H,35,36,37)(H,38,39,40)
InChIKey
AIBIWCKHWTUBPW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
237973
CAS Number
6635-00-3
TTD ID
D04GVY

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.