Details of the Drug

General Information of Drug (ID: DMGLEM1)

Drug Name

PF9601N

Synonyms

PF9601N; 133845-63-3; CHEMBL45069; FA-3; SYN5118; AOB1749; BDBM50087800; ZINC29405716; NCGC00370705-03; AS-16482

Indication

Disease Entry	ICD 11	Status	REF
Parkinson disease	8A00.0	Phase 1	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

290.4

Topological Polar Surface Area (xlogp)

3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C19H18N2O
IUPAC Name: N-[(5-phenylmethoxy-1H-indol-2-yl)methyl]prop-2-yn-1-amine
Canonical SMILES: C#CCNCC1=CC2=C(N1)C=CC(=C2)OCC3=CC=CC=C3
InChI: InChI=1S/C19H18N2O/c1-2-10-20-13-17-11-16-12-18(8-9-19(16)21-17)22-14-15-6-4-3-5-7-15/h1,3-9,11-12,20-21H,10,13-14H2
InChIKey: YFPNAYXYKXAKJC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9947954
TTD ID: D0W7LO

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	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Parkinson disease

ICD Disease Classification

8A00.0

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	CYP-dependent metabolism of PF9601N, a new monoamine oxidase-B inhibitor, by C57BL/6 mouse and human liver microsomes. J Pharm Pharm Sci. 2007;10(4):473-85.
2	Drugs used to treat Parkinson's disease, present status and future directions. CNS Neurol Disord Drug Targets. 2008 Oct;7(4):321-42.
3	Emerging drugs for Parkinson's disease. Expert Opin Emerg Drugs. 2006 Sep;11(3):403-17.
4	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.
5	Tranylcypromine: new perspectives on an "old" drug. Eur Arch Psychiatry Clin Neurosci. 2006 Aug;256(5):268-73.
6	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).
7	2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.
8	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.
9	Novel monoamine oxidase inhibitors, 3-(2-aminoethoxy)-1,2-benzisoxazole derivatives, and their differential reversibility. Jpn J Pharmacol. 2002 Feb;88(2):174-82.
10	Dose-dependent activation of distinct hypertrophic pathways by serotonin in cardiac cells. Am J Physiol Heart Circ Physiol. 2009 Aug;297(2):H821-8.
11	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
12	Multiple mechanisms of action: the pharmacological profile of budipine. J Neural Transm Suppl. 1999;56:83-105.