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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomyindane-5-sulfonamide
Identification
- Name
- indane-5-sulfonamide
- Accession Number
- DB08165
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- Categories
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 197.254
Monoisotopic: 197.051049291 - Chemical Formula
- C9H11NO2S
- 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
Pharmacology
- Indication
- Not Available
- 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
- Toxicity
- Not Available
- Affected organisms
- Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
References
- General References
- Not Available
- External Links
- PubChem Compound
- 96876
- PubChem Substance
- 99444636
- ChemSpider
- 87470
- BindingDB
- 50155556
- ChEMBL
- CHEMBL364869
- HET
- 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
Taxonomy
- 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
- Indane / Organosulfonic acid amide / Aminosulfonyl compound / Sulfonyl / Organosulfonic acid or derivatives / Organic sulfonic acid or derivatives / Organic nitrogen compound / Organic oxygen compound / Organic oxide / Hydrocarbon derivative
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
Targets
- 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. [PubMed:10592235]
Drug created on September 15, 2010 15:29 / Updated on November 02, 2018 06:45