Details of the Drug

General Information of Drug (ID: DMUWJI4)

Drug Name

E-6700

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Phase 2	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

383.4

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C22H25NO5
IUPAC Name: (2E)-2-[(4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-7-pyridin-3-ylheptanoic acid
Canonical SMILES: CC1=C(C(=O)C(=C(C1=O)OC)C)/C=C(\\CCCCCC2=CN=CC=C2)/C(=O)O
InChI: InChI=1S/C22H25NO5/c1-14-18(19(24)15(2)21(28-3)20(14)25)12-17(22(26)27)10-6-4-5-8-16-9-7-11-23-13-16/h7,9,11-13H,4-6,8,10H2,1-3H3,(H,26,27)/b17-12+
InChIKey: WWYFKRSBSWBEGV-SFQUDFHCSA-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	Modulator	[1]
Thromboxane-A synthase (TBXAS1)	TTKNWZ4	THAS_HUMAN	Modulator	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Asthma

ICD Disease Classification

CA23

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Thromboxane-A synthase (TBXAS1)	DTT	TBXAS1	6.56E-01	0.02	0.08

Molecular Expression Atlas (MEA)

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References

1	Structure-activity relationships of (E)-3-(1,4-benzoquinonyl)-2-[(3-pyridyl)-alkyl]-2-propenoic acid derivatives that inhibit both 5-lipoxygenase and thromboxane A2 synthetase. J Med Chem. 1996 Aug 2;39(16):3148-57.