Details of the Drug

General Information of Drug (ID: DMACRHS)

Drug Name

4-Benzenesulfonyl-1-(3-phenyl-propyl)-piperidine

Synonyms

CHEMBL148565; 4-Benzenesulfonyl-1-(3-phenyl-propyl)-piperidine; BDBM50108708; ZINC13472074; 4-(Phenylsulfonyl)-1-hydrocinnamylpiperidine

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)

343.5

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C20H25NO2S
IUPAC Name: 4-(benzenesulfonyl)-1-(3-phenylpropyl)piperidine
Canonical SMILES: C1CN(CCC1S(=O)(=O)C2=CC=CC=C2)CCCC3=CC=CC=C3
InChI: InChI=1S/C20H25NO2S/c22-24(23,19-11-5-2-6-12-19)20-13-16-21(17-14-20)15-7-10-18-8-3-1-4-9-18/h1-6,8-9,11-12,20H,7,10,13-17H2
InChIKey: PZLOABUPAFZHAF-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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	4-(Phenylsulfonyl)piperidines: novel, selective, and bioavailable 5-HT(2A) receptor antagonists. J Med Chem. 2002 Jan 17;45(2):492-503.