NAV

Aminodi(Ethyloxy)Ethylaminocarbonylbenzenesulfonamide

Identification

Generic Name
Aminodi(Ethyloxy)Ethylaminocarbonylbenzenesulfonamide
DrugBank Accession Number
DB02535
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 331.388
Monoisotopic: 331.120191487
Chemical Formula
C13H21N3O5S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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 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
PubChem Compound
2144
PubChem Substance
46505568
ChemSpider
2059
PDBe Ligand
EG2
PDB Entries
1cnx

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 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-MSsplash10-001i-9820000000-32922b3d722a2600eecc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-1239000000-d59fbe128501e2740bb0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fu-0091000000-47c1f4b477ddddd42df2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-003r-3591000000-389a4af98a64ab16aa02
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-06tf-5391000000-d421ff1565607ea809a6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-5930000000-b2a3919e04347862cb94
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9100000000-1dc0546fb066a80075ac
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]-191.6491268
predicted
DarkChem Lite v0.1.0
[M-H]-175.63622
predicted
DeepCCS 1.0 (2019)
[M+H]+191.7034268
predicted
DarkChem Lite v0.1.0
[M+H]+177.99425
predicted
DeepCCS 1.0 (2019)
[M+Na]+192.1206268
predicted
DarkChem Lite v0.1.0
[M+Na]+184.08751
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 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. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:43