Details of the Drug

General Information of Drug (ID: DMTCMUG)

Drug Name

N-(4-Phenylbutyl)-1H-indole-2-carboxamide

Synonyms

CHEMBL459543; N-(4-Phenylbutyl)-1H-indole-2-carboxamide

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)

292.4

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C19H20N2O
IUPAC Name: N-(4-phenylbutyl)-1H-indole-2-carboxamide
Canonical SMILES: C1=CC=C(C=C1)CCCCNC(=O)C2=CC3=CC=CC=C3N2
InChI: InChI=1S/C19H20N2O/c22-19(18-14-16-11-4-5-12-17(16)21-18)20-13-7-6-10-15-8-2-1-3-9-15/h1-5,8-9,11-12,14,21H,6-7,10,13H2,(H,20,22)
InChIKey: LYMIBNDEHCKPTI-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]
Monoamine oxidase type B (MAO-B)	TTGP7BY	AOFB_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 B (MAO-B)	DTT	MAOB	2.65E-02	1.12E-02	0.07
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.