Details of the Drug

General Information of Drug (ID: DMCEUJD)

Drug Name
Clorgyline
Synonyms
Chlorgyline; Clorgilin; Clorgilina; Clorgiline; Clorgilinum; Clorgiline [INN]; M and B 9302; Clorgilina [INN-Spanish]; Clorgiline (INN); Clorgilinum [INN-Latin]; M & B 9302; N-methyl-n-propargyl-3-(2,4-dichlorophenoxy)propylamine; N-(3-(2,4-Dichlorophenoxy)propyl)-N-methyl-2-propynylamine; N-[3-(2,4-DICHLOROPHENOXY)PROPYL]-N-METHYL-N-PROP-2-YNYLAMINE; 2-Propyn-1-amine, N-(3-(2,4-dichlorophenoxy)propyl)-N-methyl-(9CI); 3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine
Indication
Disease Entry ICD 11 Status REF
Parkinson disease 8A00.0 Approved [1]
Skin imperfections EK71 Patented [2]
Therapeutic Class
Antiparkinson Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 272.17
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C13H15Cl2NO
IUPAC Name
3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine
Canonical SMILES
CN(CCCOC1=C(C=C(C=C1)Cl)Cl)CC#C
InChI
InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
InChIKey
BTFHLQRNAMSNLC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4380
ChEBI ID
CHEMBL8706
CAS Number
17780-72-2
UNII
LYJ16FZU9Q
DrugBank ID
DB04017
TTD ID
D09QDP
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Monoamine oxidase (MAO) TT32XQJ NOUNIPROTAC Inhibitor [2]
Monoamine oxidase type A (MAO-A) TT3WG5C AOFA_HUMAN Inhibitor [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
5'-nucleotidase domain-containing protein 1 (NT5DC1) OTNI9MFH NT5D1_HUMAN Gene/Protein Processing [4]
5-azacytidine-induced protein 2 (AZI2) OT61Q7Q8 AZI2_HUMAN Gene/Protein Processing [4]
A-kinase anchor protein 11 (AKAP11) OT7E2FVD AKA11_HUMAN Gene/Protein Processing [4]
A-kinase anchor protein 9 (AKAP9) OT7Z2YRP AKAP9_HUMAN Gene/Protein Processing [4]
Adenomatous polyposis coli protein (APC) OTKV0TIK APC_HUMAN Gene/Protein Processing [4]
Adenosine 5'-monophosphoramidase HINT3 (HINT3) OTJGDLB6 HINT3_HUMAN Gene/Protein Processing [4]
Ankyrin repeat domain-containing protein 12 (ANKRD12) OTK16BL9 ANR12_HUMAN Gene/Protein Processing [4]
Arf-GAP with coiled-coil, ANK repeat and PH domain-containing protein 2 (ACAP2) OTYNZPC4 ACAP2_HUMAN Gene/Protein Processing [4]
Arf-GAP with Rho-GAP domain, ANK repeat and PH domain-containing protein 2 (ARAP2) OTBXYFRH ARAP2_HUMAN Gene/Protein Processing [4]
AT-rich interactive domain-containing protein 4A (ARID4A) OT1XKBZ0 ARI4A_HUMAN Gene/Protein Processing [4]
Molecular Interaction Atlas (MIA) 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 A (MAO-A) DTT MAOA 8.14E-01 0.05 0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 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. (Ligand id: 6636).
2 Novel monoamine oxidase inhibitors: a patent review (2012 - 2014).Expert Opin Ther Pat. 2015 Jan;25(1):91-110.
3 Further investigation into the mechanism of tachykinin NK(2) receptor-triggered serotonin release from guinea-pig proximal colon. J Pharmacol Sci. 2009 May;110(1):122-6.
4 Anti-oncogenic and pro-differentiation effects of clorgyline, a monoamine oxidase A inhibitor, on high grade prostate cancer cells. BMC Med Genomics. 2009 Aug 20;2:55. doi: 10.1186/1755-8794-2-55.