Ethyl loflazepate

Identification

Name
Ethyl loflazepate
Accession Number
DB01545
Type
Small Molecule
Groups
Experimental, Illicit
Description
Not Available
Structure
Thumb
Synonyms
  • Meilax
International/Other Brands
Azutolem (Takata Seiyaku) / Bigson (Hyun Dai) / Medetax (Medisa Shinyaku) / Meilax (Meiji) / Ronlax (Shiono Kemikaru) / Sukarnase (Towa Yakuhin) / Victan (Sanofi-Aventis)
Categories
UNII
VJB5FW9W9J
CAS number
29177-84-2
Weight
Average: 360.767
Monoisotopic: 360.067698236
Chemical Formula
C18H14ClFN2O3
InChI Key
CUCHJCMWNFEYOM-UHFFFAOYSA-N
InChI
InChI=1S/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)
IUPAC Name
ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate
SMILES
CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
DrugInteraction
2,5-Dimethoxy-4-ethylthioamphetamineThe risk or severity of adverse effects can be increased when Ethyl loflazepate is combined with 2,5-Dimethoxy-4-ethylthioamphetamine.
3-isobutyl-1-methyl-7H-xanthineThe therapeutic efficacy of Ethyl loflazepate can be decreased when used in combination with 3-isobutyl-1-methyl-7H-xanthine.
3,4-MethylenedioxyamphetamineThe risk or severity of adverse effects can be increased when 3,4-Methylenedioxyamphetamine is combined with Ethyl loflazepate.
4-Bromo-2,5-dimethoxyamphetamineThe risk or severity of adverse effects can be increased when 4-Bromo-2,5-dimethoxyamphetamine is combined with Ethyl loflazepate.
4-MethoxyamphetamineThe risk or severity of adverse effects can be increased when 4-Methoxyamphetamine is combined with Ethyl loflazepate.
5-methoxy-N,N-dimethyltryptamineThe risk or severity of adverse effects can be increased when Ethyl loflazepate is combined with 5-methoxy-N,N-dimethyltryptamine.
6-O-benzylguanineThe therapeutic efficacy of Ethyl loflazepate can be decreased when used in combination with 6-O-benzylguanine.
7-DeazaguanineThe therapeutic efficacy of Ethyl loflazepate can be decreased when used in combination with 7-Deazaguanine.
7-NitroindazoleThe risk or severity of adverse effects can be increased when Ethyl loflazepate is combined with 7-Nitroindazole.
7,9-DimethylguanineThe therapeutic efficacy of Ethyl loflazepate can be decreased when used in combination with 7,9-Dimethylguanine.
Food Interactions
Not Available

References

Synthesis Reference

British Patent 1,538,165.

General References
Not Available
External Links
KEGG Drug
D01293
PubChem Compound
3299
PubChem Substance
46507486
ChemSpider
3183
ChEBI
31573
ChEMBL
CHEMBL1213460
Wikipedia
Ethyl_loflazepate
ATC Codes
N05BA18 — Ethyl loflazepate

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
PropertyValueSource
melting point (°C)196British Patent 1,538,165.
Predicted Properties
PropertyValueSource
Water Solubility0.00525 mg/mLALOGPS
logP3.36ALOGPS
logP3.85ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)9.51ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area67.76 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity92.41 m3·mol-1ChemAxon
Polarizability35.03 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9536
Caco-2 permeable+0.5691
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.6872
P-glycoprotein inhibitor IINon-inhibitor0.9383
Renal organic cation transporterNon-inhibitor0.8524
CYP450 2C9 substrateNon-substrate0.7542
CYP450 2D6 substrateNon-substrate0.8622
CYP450 3A4 substrateSubstrate0.5122
CYP450 1A2 substrateInhibitor0.7947
CYP450 2C9 inhibitorNon-inhibitor0.5444
CYP450 2D6 inhibitorNon-inhibitor0.9018
CYP450 2C19 inhibitorInhibitor0.6447
CYP450 3A4 inhibitorNon-inhibitor0.7437
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5303
Ames testNon AMES toxic0.6532
CarcinogenicityNon-carcinogens0.6
BiodegradationNot ready biodegradable1.0
Rat acute toxicity1.5886 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9977
hERG inhibition (predictor II)Non-inhibitor0.8853
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
Mass Spectrum (Electron Ionization)MSsplash10-0670-1941000000-427495e16cf17300345d
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 alpha amino acid esters. These are ester derivatives of alpha amino acids.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acid esters
Alternative Parents
1,4-benzodiazepines / Fluorobenzenes / 1,3-dicarbonyl compounds / Aryl chlorides / Aryl fluorides / Secondary carboxylic acid amides / Carboxylic acid esters / Lactams / Ketimines / Propargyl-type 1,3-dipolar organic compounds
show 7 more
Substituents
Alpha-amino acid ester / Benzodiazepine / 1,4-benzodiazepine / Fluorobenzene / Halobenzene / Aryl chloride / Aryl fluoride / Aryl halide / Monocyclic benzene moiety / Benzenoid
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on July 31, 2007 07:10 / Updated on November 02, 2018 05:02