Details of the Drug

General Information of Drug (ID: DM1ADE5)

Drug Name

N-(2-phenylethyl),N-(pyrrol-2-ylmethyl)amine

Synonyms

pyrrole inhibitor 20; N-(2-phenylethyl),N-(pyrrol-2-ylmethyl)amine; CHEMBL222368; BDBM15595; ZINC14959045; AKOS009004338

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)

200.28

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C13H16N2
IUPAC Name: 2-phenyl-N-(1H-pyrrol-2-ylmethyl)ethanamine
Canonical SMILES: C1=CC=C(C=C1)CCNCC2=CC=CN2
InChI: InChI=1S/C13H16N2/c1-2-5-12(6-3-1)8-10-14-11-13-7-4-9-15-13/h1-7,9,14-15H,8,10-11H2
InChIKey: HKFLTDDIRURSLM-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	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.