Clorgiline

Identification

Name
Clorgiline
Accession Number
DB04017  (EXPT02182, DB14032)
Type
Small Molecule
Groups
Experimental
Description

An antidepressive agent and monoamine oxidase inhibitor related to PARGYLINE.

Structure
Thumb
Synonyms
  • Clorgilina
  • Clorgilinum
  • Clorgyline
External IDs
BRN 1976758 / M & B 9302 / M and B 9302 / M&B 9302 / M&B-9302
Product Ingredients
IngredientUNIICASInChI Key
Clorgiline hydrochlorideH38V16513317780-75-5BBAZDLONIUABKI-UHFFFAOYSA-N
Categories
Not Available
UNII
LYJ16FZU9Q
CAS number
17780-72-2
Weight
Average: 272.17
Monoisotopic: 271.053069521
Chemical Formula
C13H15Cl2NO
InChI Key
BTFHLQRNAMSNLC-UHFFFAOYSA-N
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
IUPAC Name
[3-(2,4-dichlorophenoxy)propyl](methyl)(prop-2-yn-1-yl)amine
SMILES
CN(CCCOC1=CC=C(Cl)C=C1Cl)CC#C

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAmine oxidase [flavin-containing] ANot AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Drug
D03248
KEGG Compound
C11685
PubChem Compound
4380
PubChem Substance
46507410
ChemSpider
4227
BindingDB
15581
ChEBI
3763
ChEMBL
CHEMBL8706
HET
MLG
Wikipedia
Clorgiline
PDB Entries
1o5w / 2bxr / 2bxs

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.014 mg/mLALOGPS
logP3.71ALOGPS
logP3.33ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)8.4ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.47 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity72.6 m3·mol-1ChemAxon
Polarizability28.35 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9481
Blood Brain Barrier+0.9682
Caco-2 permeable+0.7012
P-glycoprotein substrateSubstrate0.5332
P-glycoprotein inhibitor INon-inhibitor0.6325
P-glycoprotein inhibitor IINon-inhibitor0.7794
Renal organic cation transporterInhibitor0.7113
CYP450 2C9 substrateNon-substrate0.7932
CYP450 2D6 substrateNon-substrate0.5143
CYP450 3A4 substrateSubstrate0.6456
CYP450 1A2 substrateInhibitor0.9107
CYP450 2C9 inhibitorNon-inhibitor0.9071
CYP450 2D6 inhibitorInhibitor0.8931
CYP450 2C19 inhibitorInhibitor0.8995
CYP450 3A4 inhibitorNon-inhibitor0.831
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5645
Ames testNon AMES toxic0.5138
CarcinogenicityNon-carcinogens0.7632
BiodegradationNot ready biodegradable0.9943
Rat acute toxicity2.6568 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.8929
hERG inhibition (predictor II)Inhibitor0.6764
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Halobenzenes
Direct Parent
Dichlorobenzenes
Alternative Parents
Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Aryl chlorides / Trialkylamines / Acetylides / Organopnictogen compounds / Organochlorides / Hydrocarbon derivatives
Substituents
Phenoxy compound / 1,3-dichlorobenzene / Phenol ether / Alkyl aryl ether / Aryl chloride / Aryl halide / Tertiary aliphatic amine / Tertiary amine / Acetylide / Ether
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
terminal acetylenic compound, tertiary amino compound, aromatic ether, dichlorobenzene (CHEBI:3763) / a small molecule (CPD-7656)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Serotonin binding
Specific Function
Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral...
Gene Name
MAOA
Uniprot ID
P21397
Uniprot Name
Amine oxidase [flavin-containing] A
Molecular Weight
59681.27 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 09:14