Details of the Drug

General Information of Drug (ID: DMY3UZH)

Drug Name

N-(1-Methyl-1H-indol-2-ylmethyl)-N-phenylamine

Synonyms

CHEMBL449889; N-(1-Methyl-1H-indol-2-ylmethyl)-N-phenylamine

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)

236.31

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C16H16N2
IUPAC Name: N-[(1-methylindol-2-yl)methyl]aniline
Canonical SMILES: CN1C2=CC=CC=C2C=C1CNC3=CC=CC=C3
InChI: InChI=1S/C16H16N2/c1-18-15(11-13-7-5-6-10-16(13)18)12-17-14-8-3-2-4-9-14/h2-11,17H,12H2,1H3
InChIKey: HTRZQOWAQJHGBR-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.