Details of the Drug

General Information of Drug (ID: DMYUAXR)

Drug Name

N-((1H-indol-2-yl)methyl)-2-phenylethanamine

Synonyms

CHEMBL446960; N-((1H-indol-2-yl)methyl)-2-phenylethanamine

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

250.34

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C17H18N2
IUPAC Name: N-(1H-indol-2-ylmethyl)-2-phenylethanamine
Canonical SMILES: C1=CC=C(C=C1)CCNCC2=CC3=CC=CC=C3N2
InChI: InChI=1S/C17H18N2/c1-2-6-14(7-3-1)10-11-18-13-16-12-15-8-4-5-9-17(15)19-16/h1-9,12,18-19H,10-11,13H2
InChIKey: LMNUEZRZRYCQSM-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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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)

Jump to Detail Molecular Expression Atlas of This Drug

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.