Details of the Drug

General Information of Drug (ID: DM58GRA)

Drug Name

3-(benzo[b]thiophen-5-yl)-3-benzylpyrrolidine

Synonyms

CHEMBL486537; 3-(benzo[b]thiophen-5-yl)-3-benzylpyrrolidine; SCHEMBL984632; VVROCSNBKQTQEO-UHFFFAOYSA-N; BDBM50275440

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)

293.4

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C19H19NS
IUPAC Name: 3-(1-benzothiophen-5-yl)-3-benzylpyrrolidine
Canonical SMILES: C1CNCC1(CC2=CC=CC=C2)C3=CC4=C(C=C3)SC=C4
InChI: InChI=1S/C19H19NS/c1-2-4-15(5-3-1)13-19(9-10-20-14-19)17-6-7-18-16(12-17)8-11-21-18/h1-8,11-12,20H,9-10,13-14H2
InChIKey: VVROCSNBKQTQEO-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.