Details of the Drug

General Information of Drug (ID: DMP8RQ4)

Drug Name
PMID26394986-Compound-10
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 365.4
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C16H15NO7S
IUPAC Name
2-hydroxy-4-[[2-(4-methylphenyl)sulfonyloxyacetyl]amino]benzoic acid
Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC(=O)NC2=CC(=C(C=C2)C(=O)O)O
InChI
InChI=1S/C16H15NO7S/c1-10-2-5-12(6-3-10)25(22,23)24-9-15(19)17-11-4-7-13(16(20)21)14(18)8-11/h2-8,18H,9H2,1H3,(H,17,19)(H,20,21)
InChIKey
HWNUSGNZBAISFM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
252682
ChEBI ID
CHEBI:91224
CAS Number
501919-59-1
TTD ID
D0TU0X

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Signal transducer and activator of transcription 1 (STAT1) TTN7R6K STAT1_HUMAN Inhibitor [1]
Signal transducer and activator of transcription 3 (STAT3) TTH8FZW STAT3_HUMAN Inhibitor [1]
Signal transducer and activator of transcription 5 (STAT5) TTLRFIH STA5A_HUMAN ; STA5B_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
72 kDa type IV collagenase (MMP2) OT5NIWA2 MMP2_HUMAN Gene/Protein Processing [2]
Cadherin-1 (CDH1) OTFJMXPM CADH1_HUMAN Gene/Protein Processing [2]
Caspase-3 (CASP3) OTIJRBE7 CASP3_HUMAN Gene/Protein Processing [3]
Caspase-8 (CASP8) OTA8TVI8 CASP8_HUMAN Gene/Protein Processing [3]
Interleukin-1 beta (IL1B) OT0DWXXB IL1B_HUMAN Gene/Protein Processing [4]
Matrix metalloproteinase-9 (MMP9) OTB2QDAV MMP9_HUMAN Gene/Protein Processing [2]
Transforming growth factor beta-1 proprotein (TGFB1) OTV5XHVH TGFB1_HUMAN Gene/Protein Processing [4]
Vimentin OTGZLW4J VIME_HUMAN Gene/Protein Processing [2]
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.
2 Antitumor progression potential of morusin suppressing STAT3 and NFB in human hepatoma SK-Hep1 cells. Toxicol Lett. 2015 Jan 22;232(2):490-8. doi: 10.1016/j.toxlet.2014.11.031. Epub 2014 Dec 2.
3 Luteolin enhances paclitaxel-induced apoptosis in human breast cancer MDA-MB-231 cells by blocking STAT3. Chem Biol Interact. 2014 Apr 25;213:60-8. doi: 10.1016/j.cbi.2014.02.002. Epub 2014 Feb 11.
4 Thyroid hormone-induced expression of inflammatory cytokines interfere with resveratrol-induced anti-proliferation of oral cancer cells. Food Chem Toxicol. 2019 Oct;132:110693. doi: 10.1016/j.fct.2019.110693. Epub 2019 Jul 20.