Identification
- Generic Name
- indane-5-sulfonamide
- DrugBank Accession Number
- DB08165
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for indane-5-sulfonamide (DB08165)
- Weight
- Average: 197.254
Monoisotopic: 197.051049291 - Chemical Formula
- C9H11NO2S
- 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 UCarbonic anhydrase 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.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 indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Indanes
- Sub Class
- Not Available
- Direct Parent
- Indanes
- Alternative Parents
- Organosulfonamides / Aminosulfonyl compounds / Organic oxides / Organic nitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aminosulfonyl compound / Aromatic homopolycyclic compound / Hydrocarbon derivative / Indane / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organic sulfonic acid or derivatives / Organosulfonic acid amide / Organosulfonic acid or derivatives
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- XJL3C99615
- CAS number
- Not Available
- InChI Key
- XVQJTFMKKZBBSX-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H11NO2S/c10-13(11,12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H2,10,11,12)
- IUPAC Name
- 2,3-dihydro-1H-indene-5-sulfonamide
- SMILES
- NS(=O)(=O)C1=CC=C2CCCC2=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 96876
- PubChem Substance
- 99444636
- ChemSpider
- 87470
- BindingDB
- 50155556
- ChEMBL
- CHEMBL364869
- ZINC
- ZINC000000394620
- PDBe Ligand
- MAJ
- Wikipedia
- Indane-5-sulfonamide
- PDB Entries
- 2qoa
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 0.77 mg/mL ALOGPS logP 1.18 ALOGPS logP 1.59 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 10.46 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 60.16 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 51.1 m3·mol-1 Chemaxon Polarizability 20.22 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 + 1.0 Blood Brain Barrier + 0.9755 Caco-2 permeable - 0.5666 P-glycoprotein substrate Non-substrate 0.893 P-glycoprotein inhibitor I Non-inhibitor 0.9587 P-glycoprotein inhibitor II Non-inhibitor 0.9634 Renal organic cation transporter Non-inhibitor 0.8825 CYP450 2C9 substrate Non-substrate 0.7881 CYP450 2D6 substrate Non-substrate 0.818 CYP450 3A4 substrate Non-substrate 0.6828 CYP450 1A2 substrate Inhibitor 0.6004 CYP450 2C9 inhibitor Non-inhibitor 0.7352 CYP450 2D6 inhibitor Non-inhibitor 0.914 CYP450 2C19 inhibitor Inhibitor 0.5094 CYP450 3A4 inhibitor Non-inhibitor 0.9059 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6648 Ames test Non AMES toxic 0.7488 Carcinogenicity Non-carcinogens 0.8931 Biodegradation Not ready biodegradable 0.8576 Rat acute toxicity 2.4527 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8902 hERG inhibition (predictor II) Non-inhibitor 0.8987
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
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
- Zinc ion binding
- Specific Function
- Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion in...
- Gene Name
- CA2
- Uniprot ID
- P00918
- Uniprot Name
- Carbonic anhydrase 2
- Molecular Weight
- 29245.895 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 21:29 / Updated at June 12, 2020 16:52