Details of the Drug

General Information of Drug (ID: DMPWB8G)

Drug Name
1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine
Synonyms
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine; MPTP; 28289-54-5; CCRIS 2186; 1,2,3,6-Tetrahydro-1-methyl-4-phenylpyridine; HSDB 6942; PYRIDINE, 1,2,3,6-TETRAHYDRO-1-METHYL-4-PHENYL-; 1-METHYL-4-PHENYL-PIPERIDINE-3-EN; UNII-9P21XSP91P; N-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine; NSC 139654; EINECS 248-939-7; 1-Methyl-4-phenyl-1,2,3,6-tetrahydroxpyridine; BRN 0133712; CHEMBL24172; 9P21XSP91P; 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine; CHEBI:17963; 1-Methyl-4-phenyl-1,2,5,6-tetrahydropyridine; PLRACCBDVIHHLZ-UHFFFAOYSA-N
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) 173.25
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C12H15N
IUPAC Name
1-methyl-4-phenyl-3,6-dihydro-2H-pyridine
Canonical SMILES
CN1CCC(=CC1)C2=CC=CC=C2
InChI
InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3
InChIKey
PLRACCBDVIHHLZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1388
ChEBI ID
CHEBI:17963
CAS Number
28289-54-5
TTD ID
D01GAX

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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Alpha-synuclein (SNCA) OTPWC1MR SYUA_HUMAN Gene/Protein Processing [2]
Amine oxidase B (MAOB) OTTDFM1O AOFB_HUMAN Biotransformations [3]
Cytochrome P450 2D6 (CYP2D6) OTZJC802 CP2D6_HUMAN Regulation of Drug Effects [4]
Mitogen-activated protein kinase 1 (MAPK1) OTH85PI5 MK01_HUMAN Post-Translational Modifications [2]
Mitogen-activated protein kinase 3 (MAPK3) OTCYKGKO MK03_HUMAN Post-Translational Modifications [2]
Thioredoxin OT6XU6VW THIO_HUMAN Gene/Protein Processing [5]
X-box-binding protein 1 OTJYCREE XBP1_HUMAN Drug Response [6]
Molecular Interaction Atlas (MIA) 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) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Further explorations of unnatural alkaloids. J Nat Prod. 1985 Nov-Dec;48(6):878-93.
2 Oxidants induce alternative splicing of alpha-synuclein: Implications for Parkinson's disease. Free Radic Biol Med. 2010 Feb 1;48(3):377-83. doi: 10.1016/j.freeradbiomed.2009.10.045. Epub 2009 Oct 23.
3 Inhibition of the bioactivation of the neurotoxin MPTP by antioxidants, redox agents and monoamine oxidase inhibitors. Food Chem Toxicol. 2011 Aug;49(8):1773-81.
4 Essential requirements for substrate binding affinity and selectivity toward human CYP2 family enzymes. Arch Biochem Biophys. 2003 Jan 1;409(1):32-44.
5 The role of thioredoxin-1 in suppression of endoplasmic reticulum stress in Parkinson disease. Free Radic Biol Med. 2014 Feb;67:10-8. doi: 10.1016/j.freeradbiomed.2013.10.013. Epub 2013 Oct 17.
6 Protective effect against Parkinson's disease-related insults through the activation of XBP1. Brain Res. 2009 Feb 27;1257:16-24. doi: 10.1016/j.brainres.2008.11.104. Epub 2008 Dec 16.