NAV

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
3D
Similar Structures
Weight
Average: 315.816
Monoisotopic: 315.069591844
Chemical Formula
C14H18ClNO3S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
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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-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

Targets

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Details1. Gag-Pol polyprotein
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