Details of the Drug

General Information of Drug (ID: DMA23LP)

Drug Name

L-652,343

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): 1

Molecular Weight (mw)

445.5

Logarithm of the Partition Coefficient (xlogp)

7.2

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C22H14F3NO2S2
IUPAC Name: 3-hydroxy-N-[(E)-2-phenyl-2-thiophen-2-ylethenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
Canonical SMILES: C1=CC=C(C=C1)/C(=C\\NC(=O)C2=C(C3=C(S2)C=CC(=C3)C(F)(F)F)O)/C4=CC=CS4
InChI: InChI=1S/C22H14F3NO2S2/c23-22(24,25)14-8-9-18-15(11-14)19(27)20(30-18)21(28)26-12-16(17-7-4-10-29-17)13-5-2-1-3-6-13/h1-12,27H,(H,26,28)/b16-12+
InChIKey: MWRHQMNEBAXDOF-FOWTUZBSSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 5-lipoxygenase (5-LOX)	TT2J34L	LOX5_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
Arachidonate 5-lipoxygenase (5-LOX)	DTT	ALOX5	4.15E-01	-0.06	-0.15

Molecular Expression Atlas (MEA)

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References

1	Pharmacology of the dual inhibitor of cyclooxygenase and 5-lipoxygenase 3-hydroxy-5-trifluoromethyl-N-(2-(2-thienyl)-2-phenyl-ethenyl)-benzo (b)thiophene-2-carboxamide. Arzneimittelforschung. 1988 Mar;38(3):372-8.