4-Sulfonamide-[4-(Thiomethylaminobutane)]Benzamide

Identification

Name
4-Sulfonamide-[4-(Thiomethylaminobutane)]Benzamide
Accession Number
DB04002  (EXPT02964)
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: 317.428
Monoisotopic: 317.086782869
Chemical Formula
C12H19N3O3S2
InChI Key
XLYYIFIRODREFK-UHFFFAOYSA-N
InChI
InChI=1S/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18)
IUPAC Name
4-sulfamoyl-N-{4-[(sulfanylmethyl)amino]butyl}benzamide
SMILES
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCCCCNCS

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
1759
PubChem Substance
46505100
ChemSpider
1695
ChEMBL
CHEMBL119084
HET
STB
PDB Entries
1okn

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 Solubility0.0604 mg/mLALOGPS
logP0.85ALOGPS
logP0.012ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)9.48ChemAxon
pKa (Strongest Basic)8.02ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area101.29 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity81.84 m3·mol-1ChemAxon
Polarizability33.89 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9461
Blood Brain Barrier+0.9221
Caco-2 permeable-0.6834
P-glycoprotein substrateNon-substrate0.5899
P-glycoprotein inhibitor INon-inhibitor0.8993
P-glycoprotein inhibitor IINon-inhibitor0.899
Renal organic cation transporterNon-inhibitor0.8112
CYP450 2C9 substrateNon-substrate0.7853
CYP450 2D6 substrateNon-substrate0.8439
CYP450 3A4 substrateNon-substrate0.7308
CYP450 1A2 substrateNon-inhibitor0.8429
CYP450 2C9 inhibitorNon-inhibitor0.6928
CYP450 2D6 inhibitorNon-inhibitor0.8995
CYP450 2C19 inhibitorNon-inhibitor0.8341
CYP450 3A4 inhibitorNon-inhibitor0.8538
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8344
Ames testNon AMES toxic0.7322
CarcinogenicityNon-carcinogens0.8672
BiodegradationReady biodegradable0.5139
Rat acute toxicity2.3214 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9394
hERG inhibition (predictor II)Non-inhibitor0.8458
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 / Thiohemiaminal derivatives / Dialkylamines / Alkylthiols
show 4 more
Substituents
Benzenesulfonamide / Benzamide / Benzoic acid or derivatives / Benzenesulfonyl group / Benzoyl / Organosulfonic acid amide / Organic sulfonic acid or derivatives / Organosulfonic acid or derivatives / Sulfonyl / Aminosulfonyl compound
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]
  3. 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 June 13, 2005 07:24 / Updated on December 01, 2017 15:21