Details of the Drug

General Information of Drug (ID: DMML3XI)

Drug Name

2-(1-benzyl-1H-indol-3-yl)-N,N-dimethylethanamine

Synonyms

CHEMBL188144; 2-(1-benzyl-1H-indol-3-yl)-N,N-dimethylethanamine; BDBM50164758

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)

278.4

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C19H22N2
IUPAC Name: 2-(1-benzylindol-3-yl)-N,N-dimethylethanamine
Canonical SMILES: CN(C)CCC1=CN(C2=CC=CC=C21)CC3=CC=CC=C3
InChI: InChI=1S/C19H22N2/c1-20(2)13-12-17-15-21(14-16-8-4-3-5-9-16)19-11-7-6-10-18(17)19/h3-11,15H,12-14H2,1-2H3
InChIKey: QBWKAYAFIXQNCU-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 6 receptor (HTR6)	DTT	HTR6	1.23E-05	-0.12	-0.71

Molecular Expression Atlas (MEA)

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References

1	Indene-based scaffolds. 2. An indole-indene switch: discovery of novel indenylsulfonamides as 5-HT6 serotonin receptor agonists. J Med Chem. 2009 Feb 12;52(3):675-87.