Details of the Drug

General Information of Drug (ID: DM923WK)

Drug Name

2-[4-(2-Azepan-1-ylethoxy)phenoxy]benzothiazole

Synonyms

Benzthiazole compound, 11c; SCHEMBL2168218; CHEMBL520120; BDBM24207; ZINC40919150

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)

368.5

Logarithm of the Partition Coefficient (xlogp)

5.5

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C21H24N2O2S
IUPAC Name: 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzothiazole
Canonical SMILES: C1CCCN(CC1)CCOC2=CC=C(C=C2)OC3=NC4=CC=CC=C4S3
InChI: InChI=1S/C21H24N2O2S/c1-2-6-14-23(13-5-1)15-16-24-17-9-11-18(12-10-17)25-21-22-19-7-3-4-8-20(19)26-21/h3-4,7-12H,1-2,5-6,13-16H2
InChIKey: JDZUDVCYJPNUKO-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Leukotriene A-4 hydrolase (LTA4H)	TTXZEAJ	LKHA4_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
Leukotriene A-4 hydrolase (LTA4H)	DTT	LTA4H	1.31E-48	-1.22	-2.21

Molecular Expression Atlas (MEA)

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References

1	Identification of a potent, selective, and orally active leukotriene a4 hydrolase inhibitor with anti-inflammatory activity. J Med Chem. 2008 Jul 24;51(14):4150-69.