Details of the Drug

General Information of Drug (ID: DMSUPVE)

Drug Name

(11H-Dibenzo[b,e][1,4]dioxepin-2-yl)-acetic acid

Synonyms

CHEMBL33378; ZINC29221898

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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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-8-yl)acetic acid
Canonical SMILES: C1C2=C(C=CC(=C2)CC(=O)O)OC3=CC=CC=C3O1
InChI: InChI=1S/C15H12O4/c16-15(17)8-10-5-6-12-11(7-10)9-18-13-3-1-2-4-14(13)19-12/h1-7H,8-9H2,(H,16,17)
InChIKey: UCLQILVHNXYKJH-UHFFFAOYSA-N

Cross-matching ID

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]

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Molecular Interaction Atlas (MIA)

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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)

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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.