Identification
- Generic Name
- 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE
- DrugBank Accession Number
- DB08000
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE (DB08000)
- Weight
- Average: 335.289
Monoisotopic: 335.009972337 - Chemical Formula
- C14H9NO7S
- Synonyms
- Not Available
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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAldose reductase 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.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 2-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Naphthalene sulfonic acids and derivatives
- Direct Parent
- 2-naphthalene sulfonic acids and derivatives
- Alternative Parents
- 2-naphthalene sulfonamides / Naphthothiazoles / Naphthalenecarboxylic acids / Alpha amino acids and derivatives / Benzothiazoles / Dicarboxylic acids and derivatives / Organosulfonic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- 1,2-benzothiazole / 2-naphthalene sulfonamide / 2-naphthalene sulfonic acid or derivatives / 2-naphthalenecarboxylic acid / 2-naphthalenecarboxylic acid or derivatives / Alpha-amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Carbonyl group / Carboxylic acid show 14 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- dicarboxylic acid, naphthothiazole (CHEBI:43502)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZTJGXDGAXGWOGR-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H9NO7S/c16-10(17)6-15-13(18)11-8-4-2-1-3-7(8)5-9(14(19)20)12(11)23(15,21)22/h1-5H,6H2,(H,16,17)(H,19,20)
- IUPAC Name
- 2-(carboxymethyl)-1,3,3-trioxo-1H,2H-3lambda6-naphtho[1,2-d][1,2]thiazole-4-carboxylic acid
- SMILES
- OC(=O)CN1C(=O)C2=C(C(=CC3=CC=CC=C23)C(O)=O)S1(=O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 2nvd
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 0.162 mg/mL ALOGPS logP 0.69 ALOGPS logP 0.8 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 1.8 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 129.05 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 77.08 m3·mol-1 Chemaxon Polarizability 30.06 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 + 0.9964 Blood Brain Barrier + 0.7918 Caco-2 permeable - 0.6552 P-glycoprotein substrate Non-substrate 0.6446 P-glycoprotein inhibitor I Non-inhibitor 0.9358 P-glycoprotein inhibitor II Non-inhibitor 0.9496 Renal organic cation transporter Non-inhibitor 0.9061 CYP450 2C9 substrate Non-substrate 0.5139 CYP450 2D6 substrate Non-substrate 0.8326 CYP450 3A4 substrate Non-substrate 0.6104 CYP450 1A2 substrate Non-inhibitor 0.8951 CYP450 2C9 inhibitor Non-inhibitor 0.7985 CYP450 2D6 inhibitor Non-inhibitor 0.8278 CYP450 2C19 inhibitor Non-inhibitor 0.9386 CYP450 3A4 inhibitor Non-inhibitor 0.9496 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9346 Ames test Non AMES toxic 0.6643 Carcinogenicity Non-carcinogens 0.7171 Biodegradation Not ready biodegradable 0.8276 Rat acute toxicity 2.2305 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9925 hERG inhibition (predictor II) Non-inhibitor 0.8856
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Glyceraldehyde oxidoreductase activity
- Specific Function
- Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies.
- Gene Name
- AKR1B1
- Uniprot ID
- P15121
- Uniprot Name
- Aldose reductase
- Molecular Weight
- 35853.125 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 21:27 / Updated at June 12, 2020 16:52