Details of the Drug

General Information of Drug (ID: DMHAGSW)

Drug Name

N-(1H-Indol-2-ylmethyl)-N-(4-phenylbutyl)amine

Synonyms

CHEMBL455981; N-(1H-Indol-2-ylmethyl)-N-(4-phenylbutyl)amine

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)

4.1

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C19H22N2
IUPAC Name: N-(1H-indol-2-ylmethyl)-4-phenylbutan-1-amine
Canonical SMILES: C1=CC=C(C=C1)CCCCNCC2=CC3=CC=CC=C3N2
InChI: InChI=1S/C19H22N2/c1-2-8-16(9-3-1)10-6-7-13-20-15-18-14-17-11-4-5-12-19(17)21-18/h1-5,8-9,11-12,14,20-21H,6-7,10,13,15H2
InChIKey: OLWLANFDDNVPCZ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Monoamine oxidase type A (MAO-A)	TT3WG5C	AOFA_HUMAN	Inhibitor	[1]

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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
Monoamine oxidase type A (MAO-A)	DTT	MAOA	8.14E-01	0.05	0.1

Molecular Expression Atlas (MEA)

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References

1	Synthesis, structure-activity relationships and molecular modeling studies of new indole inhibitors of monoamine oxidases A and B. Bioorg Med Chem. 2008 Nov 15;16(22):9729-40.