2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate

Identification

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Name
2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate
Accession Number
DB06954
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 371.472
Monoisotopic: 371.086114167
Chemical Formula
C16H21NO5S2
InChI Key
BIASYWBGUYOWJR-UHFFFAOYSA-N
InChI
InChI=1S/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)
IUPAC Name
2-(cycloheptylmethyl)-1,1-dioxo-1λ⁶-benzothiophen-6-yl sulfamate
SMILES
NS(=O)(=O)OC1=CC=C2C=C(CC3CCCCCC3)S(=O)(=O)C2=C1

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
11245700
PubChem Substance
99443425
ChemSpider
9420735
BindingDB
25896
ChEMBL
CHEMBL476937
HET
2C7
PDB Entries
3dd8

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0268 mg/mLALOGPS
logP3.08ALOGPS
logP2.69ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)10.53ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area103.53 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity92.82 m3·mol-1ChemAxon
Polarizability37.24 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9081
Caco-2 permeable-0.6221
P-glycoprotein substrateNon-substrate0.7268
P-glycoprotein inhibitor INon-inhibitor0.703
P-glycoprotein inhibitor IINon-inhibitor0.827
Renal organic cation transporterNon-inhibitor0.8345
CYP450 2C9 substrateNon-substrate0.7933
CYP450 2D6 substrateNon-substrate0.8046
CYP450 3A4 substrateNon-substrate0.5445
CYP450 1A2 substrateNon-inhibitor0.5358
CYP450 2C9 inhibitorNon-inhibitor0.6014
CYP450 2D6 inhibitorNon-inhibitor0.8651
CYP450 2C19 inhibitorNon-inhibitor0.5387
CYP450 3A4 inhibitorNon-inhibitor0.856
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5591
Ames testNon AMES toxic0.5486
CarcinogenicityNon-carcinogens0.597
BiodegradationNot ready biodegradable0.6925
Rat acute toxicity2.4511 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5
hERG inhibition (predictor II)Non-inhibitor0.6942
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Not Available
Sub Class
Not Available
Direct Parent
Benzenoids
Alternative Parents
Sulfones / Organic sulfuric acids and derivatives / Organoheterocyclic compounds / Organooxygen compounds / Organic oxides / Organic nitrogen compounds / Hydrocarbon derivatives
Substituents
Benzenoid / Sulfone / Organic sulfuric acid or derivatives / Organoheterocyclic compound / Organic nitrogen compound / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Aromatic heteropolycyclic compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:10592235]

Drug created on September 15, 2010 15:17 / Updated on September 02, 2019 18:28