2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2,1-B][1,3]BENZOXAZIN-11-ONE
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Identification
- Generic Name
- 2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2,1-B][1,3]BENZOXAZIN-11-ONE
- DrugBank Accession Number
- DB07598
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 247.2466
Monoisotopic: 247.084457909 - Chemical Formula
- C13H13NO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlutamate receptor 2 Not Available Humans - 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 benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzoxazines
- Sub Class
- Not Available
- Direct Parent
- Benzoxazines
- Alternative Parents
- Benzo-1,4-dioxanes / Alkyl aryl ethers / Para dioxins / Benzenoids / Tertiary carboxylic acid amides / Pyrrolidines / Lactams / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds show 3 more
- Substituents
- Alkyl aryl ether / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzo-1,4-dioxane / Benzodioxane / Benzoxazine / Carboxamide group / Carboxylic acid derivative / Ether show 12 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
- RQEPVMAYUINZRE-GFCCVEGCSA-N
- InChI
- InChI=1S/C13H13NO4/c15-13-8-6-10-11(17-5-4-16-10)7-9(8)18-12-2-1-3-14(12)13/h6-7,12H,1-5H2/t12-/m1/s1
- IUPAC Name
- (12R)-4,7,11-trioxa-16-azatetracyclo[8.7.0.0^{3,8}.0^{12,16}]heptadeca-1(10),2,8-trien-17-one
- SMILES
- [H][C@@]12CCCN1C(=O)C1=C(O2)C=C2OCCOC2=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288002
- PubChem Substance
- 99444069
- ChemSpider
- 4450250
- ZINC
- ZINC000003959449
- PDBe Ligand
- CX6
- PDB Entries
- 2al4
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 9.7 mg/mL ALOGPS logP 1.21 ALOGPS logP 0.96 Chemaxon logS -1.4 ALOGPS pKa (Strongest Basic) -2.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 48 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 62.77 m3·mol-1 Chemaxon Polarizability 25.24 Å3 Chemaxon Number of Rings 4 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 + 0.988 Blood Brain Barrier + 0.9908 Caco-2 permeable + 0.6949 P-glycoprotein substrate Non-substrate 0.5656 P-glycoprotein inhibitor I Non-inhibitor 0.8347 P-glycoprotein inhibitor II Non-inhibitor 0.9679 Renal organic cation transporter Inhibitor 0.5226 CYP450 2C9 substrate Non-substrate 0.8713 CYP450 2D6 substrate Non-substrate 0.6435 CYP450 3A4 substrate Substrate 0.6389 CYP450 1A2 substrate Inhibitor 0.8285 CYP450 2C9 inhibitor Non-inhibitor 0.7382 CYP450 2D6 inhibitor Non-inhibitor 0.7668 CYP450 2C19 inhibitor Non-inhibitor 0.6565 CYP450 3A4 inhibitor Non-inhibitor 0.9484 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6229 Ames test AMES toxic 0.5559 Carcinogenicity Non-carcinogens 0.9364 Biodegradation Not ready biodegradable 0.9187 Rat acute toxicity 2.3056 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9498 hERG inhibition (predictor II) Non-inhibitor 0.8667
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-016u-6790000000-b300188bd5c4adb314ea Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-14f933e18568cd525e43 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00kb-0090000000-c7aa5b2d1ae4b9b57d06 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-1190000000-02558d2d645073a814cf Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0f6t-0390000000-32a9ca080c506569a40b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-46afa24c042a3d4dc36c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0uxr-0290000000-07768a7c3ddec9e7241d 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]- 153.35054 predictedDeepCCS 1.0 (2019) [M+H]+ 155.74626 predictedDeepCCS 1.0 (2019) [M+Na]+ 161.65881 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlutamate receptor 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ionotropic glutamate receptor activity
- Specific Function
- Receptor for glutamate that functions as ligand-gated ion channel in the central nervous system and plays an important role in excitatory synaptic transmission. L-glutamate acts as an excitatory ne...
- Gene Name
- GRIA2
- Uniprot ID
- P42262
- Uniprot Name
- Glutamate receptor 2
- Molecular Weight
- 98820.32 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 21:23 / Updated at June 12, 2020 16:52