Details of the Drug

General Information of Drug (ID: DM2YKHI)

Drug Name

3-(1-benzylpiperidin-4-yl)-5-chloro-1H-indole

Synonyms

CHEMBL210770; 3-(1-benzylpiperidin-4-yl)-5-chloro-1H-indole; SCHEMBL14280723; NRIVFQIOYWIUPX-UHFFFAOYSA-N; BDBM50185792

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

324.8

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C20H21ClN2
IUPAC Name: 3-(1-benzylpiperidin-4-yl)-5-chloro-1H-indole
Canonical SMILES: C1CN(CCC1C2=CNC3=C2C=C(C=C3)Cl)CC4=CC=CC=C4
InChI: InChI=1S/C20H21ClN2/c21-17-6-7-20-18(12-17)19(13-22-20)16-8-10-23(11-9-16)14-15-4-2-1-3-5-15/h1-7,12-13,16,22H,8-11,14H2
InChIKey: NRIVFQIOYWIUPX-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nociceptin receptor (OPRL1)	TTNT7K8	OPRX_HUMAN	Inhibitor	[1]
Opioid receptor kappa (OPRK1)	TTQW87Y	OPRK_HUMAN	Inhibitor	[1]
Opioid receptor mu (MOP)	TTKWM86	OPRM_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

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
Opioid receptor kappa (OPRK1)	DTT	OPRK1	9.17E-01	0.04	0.1

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	3-(4-Piperidinyl)indoles and 3-(4-piperidinyl)pyrrolo-[2,3-b]pyridines as ligands for the ORL-1 receptor. Bioorg Med Chem Lett. 2006 Jul 1;16(13):3524-8.