1-METHYL ETHYL 1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,4-OXATHIIN-3-YL)CARBONYL]AMINO]BENZOATE
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Identification
- Generic Name
- 1-METHYL ETHYL 1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,4-OXATHIIN-3-YL)CARBONYL]AMINO]BENZOATE
- DrugBank Accession Number
- DB08682
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 355.836
Monoisotopic: 355.064506466 - Chemical Formula
- C16H18ClNO4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Acylaminobenzoic acid and derivatives
- Alternative Parents
- 2-halobenzoic acids and derivatives / Benzoic acid esters / Anilides / Benzoyl derivatives / N-arylamides / Chlorobenzenes / Aryl chlorides / Oxathiins / Vinylogous esters / Vinylogous halides show 10 more
- Substituents
- 1,4-oxathiin / 2-halobenzoic acid or derivatives / Acylaminobenzoic acid or derivatives / Anilide / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Benzoate ester / Benzoyl / Carbonyl group show 23 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- IJ5WR6SKU5
- CAS number
- Not Available
- InChI Key
- FMQGUMRNTBJHEA-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H18ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)
- IUPAC Name
- propan-2-yl 2-chloro-5-(2-methyl-5,6-dihydro-1,4-oxathiine-3-amido)benzoate
- SMILES
- CC(C)OC(=O)C1=C(Cl)C=CC(NC(=O)C2=C(C)OCCS2)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1385
- PubChem Substance
- 99445153
- ChemSpider
- 1344
- ChEMBL
- CHEMBL190729
- ZINC
- ZINC000001492540
- PDBe Ligand
- UC4
- PDB Entries
- 1rt7
Clinical Trials
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
Property Value Source Water Solubility 0.0213 mg/mL ALOGPS logP 3.5 ALOGPS logP 2.89 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 12.89 Chemaxon pKa (Strongest Basic) -2.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 64.63 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 95.09 m3·mol-1 Chemaxon Polarizability 36.18 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6065 Blood Brain Barrier + 0.8522 Caco-2 permeable + 0.5 P-glycoprotein substrate Non-substrate 0.5513 P-glycoprotein inhibitor I Inhibitor 0.7619 P-glycoprotein inhibitor II Non-inhibitor 0.7395 Renal organic cation transporter Non-inhibitor 0.844 CYP450 2C9 substrate Non-substrate 0.7021 CYP450 2D6 substrate Non-substrate 0.8261 CYP450 3A4 substrate Substrate 0.7003 CYP450 1A2 substrate Non-inhibitor 0.5364 CYP450 2C9 inhibitor Inhibitor 0.6877 CYP450 2D6 inhibitor Non-inhibitor 0.9064 CYP450 2C19 inhibitor Inhibitor 0.8002 CYP450 3A4 inhibitor Non-inhibitor 0.6644 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9217 Ames test Non AMES toxic 0.7632 Carcinogenicity Non-carcinogens 0.777 Biodegradation Not ready biodegradable 0.7298 Rat acute toxicity 2.5070 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9827 hERG inhibition (predictor II) Non-inhibitor 0.7315
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0975000000-39c37f81b5777df2eeb1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-6095000000-6a62fdbb97f81ad13757 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03dj-1459000000-637eb2a42981a142c2b3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9173000000-0a00a7b66c34f158f015 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6w-8649000000-f79040f2d1f1a303fe8d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-9130000000-30fefa448b8d374ddcc6 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 189.66618 predictedDeepCCS 1.0 (2019) [M+H]+ 192.02443 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.11757 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGag-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
- 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