NAV

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

Identification

Generic Name
4-Sulfonamide-[4-(Thiomethylaminobutane)]Benzamide
DrugBank Accession Number
DB04002
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 317.428
Monoisotopic: 317.086782869
Chemical Formula
C12H19N3O3S2
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 / Thiohemiaminal derivatives / Dialkylamines / Alkylthiols
show 4 more
Substituents
Alkylthiol / Amine / Amino acid or derivatives / Aminosulfonyl compound / Aromatic homomonocyclic compound / Benzamide / Benzenesulfonamide / Benzenesulfonyl group / Benzoic acid or derivatives / Benzoyl
show 18 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
1759
PubChem Substance
46505100
ChemSpider
1695
ChEMBL
CHEMBL119084
ZINC
ZINC000003871035
PDBe Ligand
STB
PDB Entries
1okn

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 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-MSsplash10-001i-2920000000-0d9b1982f1bffe2054b8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0059000000-5a9ee957d680d0eef1af
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0019000000-a4f910a99b7480333de0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-02e9-9232000000-d221fddb62f5b2847004
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a7i-0971000000-762e9e7736340bbe5a06
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9110000000-eb0feeed6cb92014e0a4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-0900000000-1ef33d6a0b6f9c4db6e2
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]-159.47044
predicted
DeepCCS 1.0 (2019)
[M+H]+161.86632
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.77885
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]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52