Aminodi(Ethyloxy)Ethylaminocarbonylbenzenesulfonamide
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Identification
- Generic Name
- Aminodi(Ethyloxy)Ethylaminocarbonylbenzenesulfonamide
- DrugBank Accession Number
- DB02535
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 331.388
Monoisotopic: 331.120191487 - Chemical Formula
- C13H21N3O5S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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. View sample adverse effects data in our new Data Library!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 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
- Amine / Amino acid or derivatives / Aminosulfonyl compound / Aromatic homomonocyclic compound / Benzamide / Benzenesulfonamide / Benzenesulfonyl group / Benzoic acid or derivatives / Benzoyl / Carboxamide group show 18 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- P7AMK4J5SW
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PDB Entries
- 1cnx
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 1.15 mg/mL ALOGPS logP -0.51 ALOGPS logP -1.6 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 10.07 Chemaxon pKa (Strongest Basic) 9.33 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 133.74 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 82.23 m3·mol-1 Chemaxon Polarizability 35.17 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9802 Blood Brain Barrier + 0.9098 Caco-2 permeable - 0.6802 P-glycoprotein substrate Non-substrate 0.5616 P-glycoprotein inhibitor I Non-inhibitor 0.702 P-glycoprotein inhibitor II Non-inhibitor 0.7974 Renal organic cation transporter Non-inhibitor 0.8576 CYP450 2C9 substrate Non-substrate 0.7587 CYP450 2D6 substrate Non-substrate 0.8062 CYP450 3A4 substrate Non-substrate 0.6308 CYP450 1A2 substrate Non-inhibitor 0.9208 CYP450 2C9 inhibitor Non-inhibitor 0.6361 CYP450 2D6 inhibitor Non-inhibitor 0.9203 CYP450 2C19 inhibitor Non-inhibitor 0.7911 CYP450 3A4 inhibitor Non-inhibitor 0.9476 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7735 Ames test Non AMES toxic 0.6533 Carcinogenicity Non-carcinogens 0.8113 Biodegradation Not ready biodegradable 0.8888 Rat acute toxicity 2.2252 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9635 hERG inhibition (predictor II) Non-inhibitor 0.8087
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-9820000000-32922b3d722a2600eecc Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-1239000000-d59fbe128501e2740bb0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00fu-0091000000-47c1f4b477ddddd42df2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-003r-3591000000-389a4af98a64ab16aa02 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-06tf-5391000000-d421ff1565607ea809a6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-5930000000-b2a3919e04347862cb94 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9100000000-1dc0546fb066a80075ac Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 191.6491268 predictedDarkChem Lite v0.1.0 [M-H]- 175.63622 predictedDeepCCS 1.0 (2019) [M+H]+ 191.7034268 predictedDarkChem Lite v0.1.0 [M+H]+ 177.99425 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.1206268 predictedDarkChem Lite v0.1.0 [M+Na]+ 184.08751 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCarbonic 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
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:43