indane-5-sulfonamide

Identification

Generic Name
indane-5-sulfonamide
DrugBank Accession Number
DB08165
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 197.254
Monoisotopic: 197.051049291
Chemical Formula
C9H11NO2S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCarbonic anhydrase 2Not AvailableHumans
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
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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
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

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.77 mg/mLALOGPS
logP1.18ALOGPS
logP1.59Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)10.46Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area60.16 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity51.1 m3·mol-1Chemaxon
Polarizability20.22 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9755
Caco-2 permeable-0.5666
P-glycoprotein substrateNon-substrate0.893
P-glycoprotein inhibitor INon-inhibitor0.9587
P-glycoprotein inhibitor IINon-inhibitor0.9634
Renal organic cation transporterNon-inhibitor0.8825
CYP450 2C9 substrateNon-substrate0.7881
CYP450 2D6 substrateNon-substrate0.818
CYP450 3A4 substrateNon-substrate0.6828
CYP450 1A2 substrateInhibitor0.6004
CYP450 2C9 inhibitorNon-inhibitor0.7352
CYP450 2D6 inhibitorNon-inhibitor0.914
CYP450 2C19 inhibitorInhibitor0.5094
CYP450 3A4 inhibitorNon-inhibitor0.9059
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6648
Ames testNon AMES toxic0.7488
CarcinogenicityNon-carcinogens0.8931
BiodegradationNot ready biodegradable0.8576
Rat acute toxicity2.4527 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8902
hERG inhibition (predictor II)Non-inhibitor0.8987
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-014i-5900000000-a15f68fdc9a65cc90307
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-0900000000-81acdf2350c754561efb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1900000000-b696321a238f8ea98aaf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-cf82be1da27b18677abb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-9000000000-1a9f872a3d022b0f6c1f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6x-9800000000-81ff238bf2061625f113
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-afba52e3a01ad49c873c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-146.2672717
predicted
DarkChem Lite v0.1.0
[M-H]-136.94215
predicted
DeepCCS 1.0 (2019)
[M+H]+139.33772
predicted
DeepCCS 1.0 (2019)
[M+Na]+146.40611
predicted
DeepCCS 1.0 (2019)

Targets

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Details
1. Carbonic anhydrase 2
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
  1. 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