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5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide

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Data Packages
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Identification

Generic Name
5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide
DrugBank Accession Number
DB07632
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 275.735
Monoisotopic: 274.958995538
Chemical Formula
C8H6ClN3O2S2
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 thiadiazole sulfonamides. These are heterocyclic compounds containing a thiazole ring substituted by at least one sulfonamide group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Thiadiazoles
Direct Parent
Thiadiazole sulfonamides
Alternative Parents
Chlorobenzenes / Organosulfonamides / Aryl chlorides / Heteroaromatic compounds / Aminosulfonyl compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organochlorides / Organic oxides
show 1 more
Substituents
1,3,4-thiadiazole-2-sulfonamide / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Chlorobenzene / Halobenzene / Heteroaromatic compound
show 14 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
J1RC4Y1VF0
CAS number
Not Available
InChI Key
PZVGOWIIHCUHAO-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClN3O2S2/c9-6-4-2-1-3-5(6)7-11-12-8(15-7)16(10,13)14/h1-4H,(H2,10,13,14)
IUPAC Name
5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide
SMILES
NS(=O)(=O)C1=NN=C(S1)C1=CC=CC=C1Cl

References

General References
Not Available
PubChem Compound
165323
PubChem Substance
99444103
ChemSpider
144930
BindingDB
10875
ChEMBL
CHEMBL360356
PDBe Ligand
D9Z
PDB Entries
3d9z / 3dcc / 4k0t

Clinical Trials

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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 Solubility0.161 mg/mLALOGPS
logP1.62ALOGPS
logP1.67Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)7.07Chemaxon
pKa (Strongest Basic)-2.1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area85.94 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity72.93 m3·mol-1Chemaxon
Polarizability24.53 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.7739
Caco-2 permeable-0.5657
P-glycoprotein substrateNon-substrate0.9091
P-glycoprotein inhibitor INon-inhibitor0.9365
P-glycoprotein inhibitor IINon-inhibitor0.9828
Renal organic cation transporterNon-inhibitor0.8842
CYP450 2C9 substrateNon-substrate0.8312
CYP450 2D6 substrateNon-substrate0.7043
CYP450 3A4 substrateNon-substrate0.6546
CYP450 1A2 substrateNon-inhibitor0.558
CYP450 2C9 inhibitorNon-inhibitor0.592
CYP450 2D6 inhibitorNon-inhibitor0.9167
CYP450 2C19 inhibitorInhibitor0.6401
CYP450 3A4 inhibitorNon-inhibitor0.81
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6228
Ames testNon AMES toxic0.7107
CarcinogenicityNon-carcinogens0.7569
BiodegradationNot ready biodegradable0.995
Rat acute toxicity2.4744 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9726
hERG inhibition (predictor II)Non-inhibitor0.9306
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-MSsplash10-0udi-2910000000-5fcdc1c46e0e07ba69b9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-5587f0be4e509d50c6ed
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9030000000-191ec34809386a47b0d7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-614c8876acbefa70c817
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-4090000000-f2240bfc71173fc96a3c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0k9i-9830000000-6de707ea5fb323844bb7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-37e76610744b2846af2f
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]-145.31577
predicted
DeepCCS 1.0 (2019)
[M+H]+147.71133
predicted
DeepCCS 1.0 (2019)
[M+Na]+153.62386
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Carbonic anhydrase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Catalyzes the reversible hydration of carbon dioxide (PubMed:11327835, PubMed:11802772, PubMed:11831900, PubMed:12056894, PubMed:12171926, PubMed:1336460, PubMed:14736236, PubMed:15300855, PubMed:15453828, PubMed:15667203, PubMed:15865431, PubMed:16106378, PubMed:16214338, PubMed:16290146, PubMed:16686544, PubMed:16759856, PubMed:16807956, PubMed:17127057, PubMed:17251017, PubMed:17314045, PubMed:17330962, PubMed:17346964, PubMed:17540563, PubMed:17588751, PubMed:17705204, PubMed:18024029, PubMed:18162396, PubMed:18266323, PubMed:18374572, PubMed:18481843, PubMed:18618712, PubMed:18640037, PubMed:18942852, PubMed:1909891, PubMed:1910042, PubMed:19170619, PubMed:19186056, PubMed:19206230, PubMed:19520834, PubMed:19778001, PubMed:7761440, PubMed:7901850, PubMed:8218160, PubMed:8262987, PubMed:8399159, PubMed:8451242, PubMed:8485129, PubMed:8639494, PubMed:9265618, PubMed:9398308). Can also hydrate cyanamide to urea (PubMed:10550681, PubMed:11015219). Stimulates the chloride-bicarbonate exchange activity of SLC26A6 (PubMed:15990874). Essential for bone resorption and osteoclast differentiation (PubMed:15300855). Involved in the regulation of fluid secretion into the anterior chamber of the eye. Contributes to intracellular pH regulation in the duodenal upper villous epithelium during proton-coupled peptide absorption
Specific Function
Arylesterase activity
Gene Name
CA2
Uniprot ID
P00918
Uniprot Name
Carbonic anhydrase 2
Molecular Weight
29245.895 Da
References
  1. 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 September 15, 2010 21:24 / Updated at June 12, 2020 16:52