1-METHYL ETHYL 2-CHLORO-5-[[[(1-METHYLETHOXY)THIOOXO]METHYL]AMINO]-BENZOATE

Identification

Generic Name
1-METHYL ETHYL 2-CHLORO-5-[[[(1-METHYLETHOXY)THIOOXO]METHYL]AMINO]-BENZOATE
DrugBank Accession Number
DB08681
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 315.816
Monoisotopic: 315.069591844
Chemical Formula
C14H18ClNO3S
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot 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

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Benzoic acid esters
Alternative Parents
2-halobenzoic acids and derivatives / Benzoyl derivatives / Chlorobenzenes / Aryl chlorides / Vinylogous halides / Thiocarbamic acid esters / Carboxylic acid esters / Monocarboxylic acids and derivatives / Organopnictogen compounds / Organooxygen compounds
show 4 more
Substituents
2-halobenzoic acid or derivatives / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzoate ester / Benzoyl / Carboxylic acid derivative / Carboxylic acid ester / Chlorobenzene / Halobenzene
show 15 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
AXTNFJKQZPETJA-UHFFFAOYSA-N
InChI
InChI=1S/C14H18ClNO3S/c1-8(2)18-13(17)11-7-10(5-6-12(11)15)16-14(20)19-9(3)4/h5-9H,1-4H3,(H,16,20)
IUPAC Name
propan-2-yl 2-chloro-5-{[(propan-2-yloxy)methanethioyl]amino}benzoate
SMILES
CC(C)OC(=S)NC1=CC(C(=O)OC(C)C)=C(Cl)C=C1

References

General References
Not Available
PubChem Compound
3000477
PubChem Substance
99445152
ChemSpider
2272070
ChEMBL
CHEMBL440510
ZINC
ZINC000003870524
PDBe Ligand
UC3
PDB Entries
1rt6

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.00268 mg/mLALOGPS
logP4.11ALOGPS
logP4.87Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)6.47Chemaxon
pKa (Strongest Basic)-2.1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area47.56 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity85.7 m3·mol-1Chemaxon
Polarizability32.97 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9946
Blood Brain Barrier+0.9615
Caco-2 permeable+0.6179
P-glycoprotein substrateNon-substrate0.902
P-glycoprotein inhibitor INon-inhibitor0.799
P-glycoprotein inhibitor IINon-inhibitor0.9781
Renal organic cation transporterNon-inhibitor0.9485
CYP450 2C9 substrateNon-substrate0.772
CYP450 2D6 substrateNon-substrate0.7857
CYP450 3A4 substrateSubstrate0.5586
CYP450 1A2 substrateInhibitor0.8398
CYP450 2C9 inhibitorInhibitor0.7684
CYP450 2D6 inhibitorNon-inhibitor0.941
CYP450 2C19 inhibitorInhibitor0.8487
CYP450 3A4 inhibitorNon-inhibitor0.806
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.862
Ames testNon AMES toxic0.6221
CarcinogenicityNon-carcinogens0.5213
BiodegradationNot ready biodegradable0.9939
Rat acute toxicity2.4161 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9786
hERG inhibition (predictor II)Non-inhibitor0.9092
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-MSsplash10-01ox-7090000000-cd074e2873d29f373a36
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0829-0093000000-bfedde3ee1cc6f7c7c57
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-3090000000-9b4d702f5acc5980dff1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-053r-9120000000-6d8c8ab900233d51cb8c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-1090000000-8dbeaeeb2ab0a484d329
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9120000000-de2763adaa4614dd125c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0297-9870000000-cfa23273bc919891f8cb
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-177.38972
predicted
DeepCCS 1.0 (2019)
[M+H]+179.74773
predicted
DeepCCS 1.0 (2019)
[M+Na]+185.84087
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P04585
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
162041.05 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. [Article]

Drug created at September 15, 2010 21:33 / Updated at June 12, 2020 16:52