Details of the Drug

General Information of Drug (ID: DM2ZUFO)

Drug Name

5-(3-benzylpyrrolidin-3-yl)-1-methyl-1H-indole

Synonyms

CHEMBL459176; 5-(3-benzylpyrrolidin-3-yl)-1-methyl-1H-indole; SCHEMBL981431

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)

290.4

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C20H22N2
IUPAC Name: 5-(3-benzylpyrrolidin-3-yl)-1-methylindole
Canonical SMILES: CN1C=CC2=C1C=CC(=C2)C3(CCNC3)CC4=CC=CC=C4
InChI: InChI=1S/C20H22N2/c1-22-12-9-17-13-18(7-8-19(17)22)20(10-11-21-15-20)14-16-5-3-2-4-6-16/h2-9,12-13,21H,10-11,14-15H2,1H3
InChIKey: OSXVIZKTSFAUPG-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	Novel 3,3-disubstituted pyrrolidines as selective triple serotonin/norepinephrine/dopamine reuptake inhibitors. Bioorg Med Chem Lett. 2008 Dec 1;18(23):6062-6.