Details of the Drug

General Information of Drug (ID: DM1V7EF)

Drug Name

2-(4-Benzyl-piperazin-1-yl)-benzothiazole

Synonyms

2-(4-benzylpiperazin-1-yl)-1,3-benzothiazole; CHEMBL282234; 2-(4-benzylpiperazino)-1,3-benzothiazole; 35463-75-3; AC1LSALZ; 2-(4-Benzyl-piperazin-1-yl)-benzothiazole; Oprea1_030694; MLS001166194; SCHEMBL7760900; KS-00003DHQ; MolPort-002-878-239; HMS2852D05; ZINC20405012; BDBM50041381; AKOS005101332; MCULE-9582396226; 7P-339S; 1-(2-Benzothiazolyl)-4-benzylpiperazine; SMR000550026; 2-(4-benzylpiperazin-1-yl)benzo[d]thiazole; Z86230191

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)

309.4

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C18H19N3S
IUPAC Name: 2-(4-benzylpiperazin-1-yl)-1,3-benzothiazole
Canonical SMILES: C1CN(CCN1CC2=CC=CC=C2)C3=NC4=CC=CC=C4S3
InChI: InChI=1S/C18H19N3S/c1-2-6-15(7-3-1)14-20-10-12-21(13-11-20)18-19-16-8-4-5-9-17(16)22-18/h1-9H,10-14H2
InChIKey: SNRZSONRAFJJSB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 1484933
CAS Number: 35463-75-3
TTD ID: D0L1NS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 3A receptor (HTR3A)	TTPC4TU	5HT3A_HUMAN	Inhibitor	[1]
5-HT 3B receptor (HTR3B)	TTR6K75	5HT3B_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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
5-HT 3B receptor (HTR3B)	DTT	HTR3B	3.82E-01	0.04	0.1
5-HT 3A receptor (HTR3A)	DTT	HTR3A	6.60E-01	1.08E-02	0.04

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Synthesis of 2-piperazinylbenzothiazole and 2-piperazinylbenzoxazole derivatives with 5-HT3 antagonist and 5-HT4 agonist properties. J Med Chem. 1994 Apr 29;37(9):1320-5.