Details of the Drug

General Information of Drug (ID: DMSREW5)

Drug Name

N-(4-phenylbutyl)-1H-pyrrole-2-carboxamide

Synonyms

pyrrole inhibitor 15; N-(4-phenylbutyl)-1H-pyrrole-2-carboxamide; CHEMBL220677

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)

242.32

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C15H18N2O
IUPAC Name: N-(4-phenylbutyl)-1H-pyrrole-2-carboxamide
Canonical SMILES: C1=CC=C(C=C1)CCCCNC(=O)C2=CC=CN2
InChI: InChI=1S/C15H18N2O/c18-15(14-10-6-12-16-14)17-11-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10,12,16H,4-5,9,11H2,(H,17,18)
InChIKey: KBYBNLUYYDZWAT-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.