Details of the Drug

General Information of Drug (ID: DMQAEOL)

Drug Name

Benzyl-methyl-[1-(1H-pyrrol-2-yl)-vinyl]-amine

Synonyms

CHEMBL171809; Benzyl-methyl-[1-(1H-pyrrol-2-yl)-vinyl]-amine

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

212.29

Topological Polar Surface Area (xlogp)

2.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C14H16N2
IUPAC Name: N-benzyl-N-methyl-1-(1H-pyrrol-2-yl)ethenamine
Canonical SMILES: CN(CC1=CC=CC=C1)C(=C)C2=CC=CN2
InChI: InChI=1S/C14H16N2/c1-12(14-9-6-10-15-14)16(2)11-13-7-4-3-5-8-13/h3-10,15H,1,11H2,2H3
InChIKey: UBPBOEOYYZRWQS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 44384137
TTD ID: D0Y0JM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Monoamine oxidase type B (MAO-B)	TTGP7BY	AOFB_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Simple, potent, and selective pyrrole inhibitors of monoamine oxidase types A and B. J Med Chem. 2003 Mar 13;46(6):917-20.
2	Emerging drugs for Parkinson's disease. Expert Opin Emerg Drugs. 2006 Sep;11(3):403-17.
3	Limitation of adipose tissue enlargement in rats chronically treated with semicarbazide-sensitive amine oxidase and monoamine oxidase inhibitors. Pharmacol Res. 2008 Jun;57(6):426-34.
4	Tranylcypromine: new perspectives on an "old" drug. Eur Arch Psychiatry Clin Neurosci. 2006 Aug;256(5):268-73.
5	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2490).
6	2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.
7	Glyceraldehyde-3-phosphate dehydrogenase-monoamine oxidase B-mediated cell death-induced by ethanol is prevented by rasagiline and 1-R-aminoindan. Neurotox Res. 2009 Aug;16(2):148-59.
8	Novel monoamine oxidase inhibitors, 3-(2-aminoethoxy)-1,2-benzisoxazole derivatives, and their differential reversibility. Jpn J Pharmacol. 2002 Feb;88(2):174-82.
9	Dose-dependent activation of distinct hypertrophic pathways by serotonin in cardiac cells. Am J Physiol Heart Circ Physiol. 2009 Aug;297(2):H821-8.
10	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
11	Multiple mechanisms of action: the pharmacological profile of budipine. J Neural Transm Suppl. 1999;56:83-105.