Details of the Drug

General Information of Drug (ID: DM5ZTXL)

Drug Name
(11H-Dibenzo[b,e][1,4]dioxepin-7-yl)-acetic acid
Synonyms CHEMBL32961; ZINC29223888
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 256.25
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H12O4
IUPAC Name
2-(6H-benzo[b][1,4]benzodioxepin-2-yl)acetic acid
Canonical SMILES
C1C2=CC=CC=C2OC3=C(O1)C=CC(=C3)CC(=O)O
InChI
InChI=1S/C15H12O4/c16-15(17)8-10-5-6-13-14(7-10)19-12-4-2-1-3-11(12)9-18-13/h1-7H,8-9H2,(H,16,17)
InChIKey
MREFHNNUMIAIHP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
13640143
TTD ID
D0X5RR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin G/H synthase 1 (COX-1) TT8NGED PGH1_HUMAN Inhibitor [1]
Prostaglandin G/H synthase 2 (COX-2) TTVKILB PGH2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostaglandin G/H synthase 2 (COX-2) DTT PTGS2 7.93E-04 -0.29 -0.34
Prostaglandin G/H synthase 1 (COX-1) DTT PTGS1 3.97E-03 0.16 0.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and antiinflammatory/analgesic activities of 11H-dibenzo[b, e,][1,4]dioxepinacetic acids. J Med Chem. 1986 Aug;29(8):1436-41.