Details of the Drug

General Information of Drug (ID: DM3SF5M)

Drug Name

N-(2-Methyl-1H-indol-5-yl)cyclohexanecarboxamide

Synonyms

CHEMBL1253605; N-(2-Methyl-1H-indol-5-yl)cyclohexanecarboxamide; MolPort-007-401-898; ZINC43771600; BDBM50326846

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)

256.339

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C16H20N2O
IUPAC Name: N-(2-methyl-1H-indol-5-yl)cyclohexanecarboxamide
Canonical SMILES: CC1=CC2=C(N1)C=CC(=C2)NC(=O)C3CCCCC3
InChI: InChI=1S/C16H20N2O/c1-11-9-13-10-14(7-8-15(13)17-11)18-16(19)12-5-3-2-4-6-12/h7-10,12,17H,2-6H2,1H3,(H,18,19)
InChIKey: VFQGCSZINPSFBG-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	Inhibition of monoamine oxidase by indole and benzofuran derivatives. Eur J Med Chem. 2010 Oct;45(10):4458-66.