Aminodi(Ethyloxy)Ethylaminocarbonylbenzenesulfonamide

Identification

Name
Aminodi(Ethyloxy)Ethylaminocarbonylbenzenesulfonamide
Accession Number
DB02535  (EXPT01328)
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: 331.388
Monoisotopic: 331.120191487
Chemical Formula
C13H21N3O5S
InChI Key
QGGYVKRXFQLYQD-UHFFFAOYSA-N
InChI
InChI=1S/C13H21N3O5S/c14-5-7-20-9-10-21-8-6-16-13(17)11-1-3-12(4-2-11)22(15,18)19/h1-4H,5-10,14H2,(H,16,17)(H2,15,18,19)
IUPAC Name
N-{2-[2-(2-aminoethoxy)ethoxy]ethyl}-4-sulfamoylbenzamide
SMILES
NCCOCCOCCNC(=O)C1=CC=C(C=C1)S(N)(=O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCarbonic anhydrase 2Not AvailableHuman
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
2144
PubChem Substance
46505568
ChemSpider
2059
HET
EG2
PDB Entries
1cnx

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 Solubility1.15 mg/mLALOGPS
logP-0.51ALOGPS
logP-1.6ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)10.07ChemAxon
pKa (Strongest Basic)9.33ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area133.74 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity82.23 m3·mol-1ChemAxon
Polarizability35.17 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9802
Blood Brain Barrier+0.9098
Caco-2 permeable-0.6802
P-glycoprotein substrateNon-substrate0.5616
P-glycoprotein inhibitor INon-inhibitor0.702
P-glycoprotein inhibitor IINon-inhibitor0.7974
Renal organic cation transporterNon-inhibitor0.8576
CYP450 2C9 substrateNon-substrate0.7587
CYP450 2D6 substrateNon-substrate0.8062
CYP450 3A4 substrateNon-substrate0.6308
CYP450 1A2 substrateNon-inhibitor0.9208
CYP450 2C9 inhibitorNon-inhibitor0.6361
CYP450 2D6 inhibitorNon-inhibitor0.9203
CYP450 2C19 inhibitorNon-inhibitor0.7911
CYP450 3A4 inhibitorNon-inhibitor0.9476
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7735
Ames testNon AMES toxic0.6533
CarcinogenicityNon-carcinogens0.8113
BiodegradationNot ready biodegradable0.8888
Rat acute toxicity2.2252 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9635
hERG inhibition (predictor II)Non-inhibitor0.8087
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-MSNot Available
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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzenesulfonamides
Direct Parent
Benzenesulfonamides
Alternative Parents
Benzenesulfonyl compounds / Benzamides / Benzoyl derivatives / Organosulfonamides / Aminosulfonyl compounds / Secondary carboxylic acid amides / Amino acids and derivatives / Dialkyl ethers / Organopnictogen compounds / Organic oxides
show 2 more
Substituents
Benzenesulfonamide / Benzamide / Benzoic acid or derivatives / Benzenesulfonyl group / Benzoyl / Organosulfonic acid amide / Organic sulfonic acid or derivatives / Aminosulfonyl compound / Sulfonyl / Organosulfonic acid or derivatives
show 18 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:59