Casimiroin
Star0
Identification
- Generic Name
- Casimiroin
- DrugBank Accession Number
- DB08744
- Background
Casimiroin is a quinone reductase 2 inhibitor isolated from Casimiroa edulis.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 233.22
Monoisotopic: 233.068807845 - Chemical Formula
- C12H11NO4
- Synonyms
- 6-Methoxy-9-methyl-(1,3)dioxolo(4,5-h)quinolin-8(9H)-one
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism URibosyldihydronicotinamide dehydrogenase [quinone] 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Quinolones and derivatives
- Direct Parent
- Hydroquinolones
- Alternative Parents
- Hydroquinolines / Benzodioxoles / Pyridinones / Alkyl aryl ethers / Benzenoids / Vinylogous esters / Heteroaromatic compounds / Lactams / Oxacyclic compounds / Azacyclic compounds show 5 more
- Substituents
- Acetal / Alkyl aryl ether / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzodioxole / Dihydroquinoline / Dihydroquinolone / Ether / Heteroaromatic compound show 12 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- quinolines (CHEBI:3452) / Quinoline alkaloids (C10654)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 1X2A1U6BH3
- CAS number
- 477-89-4
- InChI Key
- DPXXJCMMMXZVSW-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3
- IUPAC Name
- 6-methoxy-9-methyl-2H,8H,9H-[1,3]dioxolo[4,5-h]quinolin-8-one
- SMILES
- COC1=CC(=O)N(C)C2=C3OCOC3=CC=C12
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0033349
- KEGG Compound
- C10654
- PubChem Compound
- 124075
- PubChem Substance
- 99445215
- ChemSpider
- 110572
- BindingDB
- 29210
- ChEBI
- 3452
- ChEMBL
- CHEMBL492762
- ZINC
- ZINC000000900156
- PDBe Ligand
- XM5
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 5.5 mg/mL ALOGPS logP 1.34 ALOGPS logP 0.44 Chemaxon logS -1.6 ALOGPS pKa (Strongest Basic) -1.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 48 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 60.81 m3·mol-1 Chemaxon Polarizability 23.04 Å3 Chemaxon Number of Rings 3 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 + 0.9844 Blood Brain Barrier + 0.9197 Caco-2 permeable + 0.6918 P-glycoprotein substrate Non-substrate 0.7869 P-glycoprotein inhibitor I Non-inhibitor 0.7577 P-glycoprotein inhibitor II Non-inhibitor 0.5675 Renal organic cation transporter Non-inhibitor 0.7958 CYP450 2C9 substrate Non-substrate 0.8406 CYP450 2D6 substrate Non-substrate 0.83 CYP450 3A4 substrate Substrate 0.6664 CYP450 1A2 substrate Inhibitor 0.8556 CYP450 2C9 inhibitor Non-inhibitor 0.7156 CYP450 2D6 inhibitor Non-inhibitor 0.7428 CYP450 2C19 inhibitor Inhibitor 0.8211 CYP450 3A4 inhibitor Inhibitor 0.6526 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8422 Ames test AMES toxic 0.8369 Carcinogenicity Non-carcinogens 0.9441 Biodegradation Ready biodegradable 0.6601 Rat acute toxicity 2.5732 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9921 hERG inhibition (predictor II) Non-inhibitor 0.896
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0uxr-1590000000-c70b59dc35bdf60d7e50 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-4bb08dda90be99e360ae Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-c3ea1d0bcd2d335d00dc Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-63bfdc0757d8d75a3d8c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0190000000-8c8c5c12a5487ecd9d60 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ue9-0960000000-e46f3505c1ff6799d99e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fk9-1920000000-249b7b7087becea20869 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]- 156.9627229 predictedDarkChem Lite v0.1.0 [M-H]- 157.3433229 predictedDarkChem Lite v0.1.0 [M-H]- 157.3836229 predictedDarkChem Lite v0.1.0 [M-H]- 147.10847 predictedDeepCCS 1.0 (2019) [M+H]+ 157.7693229 predictedDarkChem Lite v0.1.0 [M+H]+ 158.4953229 predictedDarkChem Lite v0.1.0 [M+H]+ 158.3992229 predictedDarkChem Lite v0.1.0 [M+H]+ 149.46648 predictedDeepCCS 1.0 (2019) [M+Na]+ 157.5276229 predictedDarkChem Lite v0.1.0 [M+Na]+ 156.9483229 predictedDarkChem Lite v0.1.0 [M+Na]+ 157.5797229 predictedDarkChem Lite v0.1.0 [M+Na]+ 155.55965 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Nadph dehydrogenase (quinone) activity
- Specific Function
- The enzyme apparently serves as a quinone reductase in connection with conjugation reactions of hydroquinones involved in detoxification pathways as well as in biosynthetic processes such as the vi...
- Gene Name
- NQO2
- Uniprot ID
- P16083
- Uniprot Name
- Ribosyldihydronicotinamide dehydrogenase [quinone]
- Molecular Weight
- 25918.4 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 21:34 / Updated at June 12, 2020 16:52