Details of the Drug

General Information of Drug (ID: DM4F1GJ)

Drug Name

1-[4-(Benzothiazol-2-yloxy)benzyl]piperidin-4-ol

Synonyms

Benzthiazole compound, 33e; CHEMBL479752; SCHEMBL4692452; BDBM24232

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)

340.4

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C19H20N2O2S
IUPAC Name: 1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-ol
Canonical SMILES: C1CN(CCC1O)CC2=CC=C(C=C2)OC3=NC4=CC=CC=C4S3
InChI: InChI=1S/C19H20N2O2S/c22-15-9-11-21(12-10-15)13-14-5-7-16(8-6-14)23-19-20-17-3-1-2-4-18(17)24-19/h1-8,15,22H,9-13H2
InChIKey: CFTXJKKITUELKJ-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.