(R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-5(9BH)-ONE
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Overview
- DrugBank ID
- DB07472
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- (R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-5(9BH)-ONE
- DrugBank Accession Number
- DB07472
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 281.372
Monoisotopic: 281.087434797 - Chemical Formula
- C17H15NOS
- 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 isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Isoindoles and derivatives
- Sub Class
- Isoindolines
- Direct Parent
- Isoindolones
- Alternative Parents
- Isoindoles / Toluenes / Thiazolidines / Tertiary carboxylic acid amides / Lactams / Dialkylthioethers / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds show 2 more
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboxamide group / Carboxylic acid derivative / Dialkylthioether / Hydrocarbon derivative / Isoindole / Isoindolone / Lactam show 11 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FQVDJZWFSZSGGA-QGZVFWFLSA-N
- InChI
- InChI=1S/C17H15NOS/c1-12-5-4-6-13(11-12)17-15-8-3-2-7-14(15)16(19)18(17)9-10-20-17/h2-8,11H,9-10H2,1H3/t17-/m1/s1
- IUPAC Name
- (9bR)-9b-(3-methylphenyl)-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-5-one
- SMILES
- CC1=CC(=CC=C1)[C@]12SCCN1C(=O)C1=CC=CC=C21
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444703
- PubChem Substance
- 99443943
- ChemSpider
- 392560
- BindingDB
- 1369
- ChEMBL
- CHEMBL430639
- ZINC
- ZINC000003871749
- PDBe Ligand
- BM1
- PDB Entries
- 1c0t
Clinical Trials
- Clinical Trials
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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 0.00615 mg/mL ALOGPS logP 3.45 ALOGPS logP 4.13 Chemaxon logS -4.7 ALOGPS pKa (Strongest Basic) -2.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 20.31 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 83.29 m3·mol-1 Chemaxon Polarizability 30.29 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9898 Blood Brain Barrier + 0.9898 Caco-2 permeable + 0.6689 P-glycoprotein substrate Non-substrate 0.5145 P-glycoprotein inhibitor I Non-inhibitor 0.7515 P-glycoprotein inhibitor II Non-inhibitor 0.8928 Renal organic cation transporter Inhibitor 0.5331 CYP450 2C9 substrate Non-substrate 0.6964 CYP450 2D6 substrate Non-substrate 0.708 CYP450 3A4 substrate Substrate 0.6436 CYP450 1A2 substrate Inhibitor 0.781 CYP450 2C9 inhibitor Non-inhibitor 0.5377 CYP450 2D6 inhibitor Non-inhibitor 0.8313 CYP450 2C19 inhibitor Inhibitor 0.8221 CYP450 3A4 inhibitor Non-inhibitor 0.6018 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9057 Ames test Non AMES toxic 0.7452 Carcinogenicity Non-carcinogens 0.926 Biodegradation Not ready biodegradable 0.9924 Rat acute toxicity 2.4974 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9963 hERG inhibition (predictor II) Non-inhibitor 0.6447
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ug3-4960000000-041f584241a5b6279ec5 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-6222a4a9c17d0cd7fbab Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-6b7dfe8098041cf32796 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0190000000-c5762be38f2338dc92d8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-d4a04b427eb139154b52 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0pc0-4690000000-5810b5a135942032128b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0w29-1690000000-deb5776c7ce25f7d66be 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]- 160.58334 predictedDeepCCS 1.0 (2019) [M+H]+ 162.94135 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.0345 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGag-Pol polyprotein
- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Gag-Pol polyprotein Mediates, with Gag polyprotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spherical particles, recruiting the viral Env proteins, and packaging the genomic RNA via direct interactions with the RNA packaging sequence (Psi). Gag-Pol polyprotein may regulate its own translation, by the binding genomic RNA in the 5'-UTR. At low concentration, the polyprotein would promote translation, whereas at high concentration, the polyprotein would encapsidate genomic RNA and then shut off translation.
- Specific Function
- aspartic-type endopeptidase activity
- 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 21:22 / Updated at June 12, 2020 16:52