Details of the Drug

General Information of Drug (ID: DMHSJAT)

Drug Name

(E)-(thiophen-2-ylmethylidene)amino benzoate

Synonyms

CHEMBL362066; (E)-(thiophen-2-ylmethylidene)amino benzoate; SCHEMBL13431312

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)

231.27

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C12H9NO2S
IUPAC Name: [(E)-thiophen-2-ylmethylideneamino] benzoate
Canonical SMILES: C1=CC=C(C=C1)C(=O)O/N=C/C2=CC=CS2
InChI: InChI=1S/C12H9NO2S/c14-12(10-5-2-1-3-6-10)15-13-9-11-7-4-8-16-11/h1-9H/b13-9+
InChIKey: VRGHYBJYCUKCSY-UKTHLTGXSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Platelet-activating factor acetylhydrolase (PLA2G7)	TTDNFMT	PAFA_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
Platelet-activating factor acetylhydrolase (PLA2G7)	DTT	PLA2G7	5.33E-03	0.09	0.23

Molecular Expression Atlas (MEA)

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References

1	(E)-Phenyl- and -heteroaryl-substituted O-benzoyl-(or acyl)oximes as lipoprotein-associated phospholipase A2 inhibitors. Bioorg Med Chem Lett. 2005 Mar 1;15(5):1525-7.