Details of the Drug

General Information of Drug (ID: DMMYJ3R)

Drug Name

2-[4-(2-Piperidin-1-ylethyl)phenoxy]benzothiazole

Synonyms

Benzthiazole compound, 27b; SCHEMBL2168381; CHEMBL470753; BDBM24223

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)

338.5

Logarithm of the Partition Coefficient (xlogp)

5.4

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H22N2OS
IUPAC Name: 2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole
Canonical SMILES: C1CCN(CC1)CCC2=CC=C(C=C2)OC3=NC4=CC=CC=C4S3
InChI: InChI=1S/C20H22N2OS/c1-4-13-22(14-5-1)15-12-16-8-10-17(11-9-16)23-20-21-18-6-2-3-7-19(18)24-20/h2-3,6-11H,1,4-5,12-15H2
InChIKey: DHHMVJVCMLXZBO-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]
Voltage-gated potassium channel Kv11.1 (KCNH2)	TTQ6VDM	KCNH2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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.