Details of the Drug

General Information of Drug (ID: DMWP0VK)

Drug Name

3-(1-Benzyl-piperidin-4-yl)-2-phenyl-1H-indole

Synonyms

CHEMBL327169; 3-(1-Benzyl-piperidin-4-yl)-2-phenyl-1H-indole; SCHEMBL7955758; BDBM50095051; L018754

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)

366.5

Logarithm of the Partition Coefficient (xlogp)

5.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C26H26N2
IUPAC Name: 3-(1-benzylpiperidin-4-yl)-2-phenyl-1H-indole
Canonical SMILES: C1CN(CCC1C2=C(NC3=CC=CC=C32)C4=CC=CC=C4)CC5=CC=CC=C5
InChI: InChI=1S/C26H26N2/c1-3-9-20(10-4-1)19-28-17-15-21(16-18-28)25-23-13-7-8-14-24(23)27-26(25)22-11-5-2-6-12-22/h1-14,21,27H,15-19H2
InChIKey: DGLKVJXUWHYMSL-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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
5-HT 2A receptor (HTR2A)	DTT	HTR2A	1.68E-01	-0.3	-0.14
5-HT 2A receptor (HTR2A)	DTT	HTR2A	5.59E-01	0.15	0.21

Molecular Expression Atlas (MEA)

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References

1	3-(4-Piperidinyl)- and 3-(8-aza-bicyclo[3.2.1]oct-3-yl)-2-phenyl-1H-indoles as bioavailable h5-HT2A antagonists. Bioorg Med Chem Lett. 2000 Dec 18;10(24):2701-3.