Details of the Drug

General Information of Drug (ID: DM8I7N2)

Drug Name

N-benzyl,N-methyl-1H-pyrrole-2-carboxamide

Synonyms

CHEMBL352538; N-benzyl-N-methyl-1H-pyrrole-2-carboxamide; pyrrole inhibitor 10; N-benzyl,N-methyl-1H-pyrrole-2-carboxamide; BDBM15584; ZINC13493570

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)

214.26

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C13H14N2O
IUPAC Name: N-benzyl-N-methyl-1H-pyrrole-2-carboxamide
Canonical SMILES: CN(CC1=CC=CC=C1)C(=O)C2=CC=CN2
InChI: InChI=1S/C13H14N2O/c1-15(10-11-6-3-2-4-7-11)13(16)12-8-5-9-14-12/h2-9,14H,10H2,1H3
InChIKey: HDVIQRKATXBZHO-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	New pyrrole inhibitors of monoamine oxidase: synthesis, biological evaluation, and structural determinants of MAO-A and MAO-B selectivity. J Med Chem. 2007 Mar 8;50(5):922-31.