2-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide

Identification

Generic Name
2-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide
DrugBank Accession Number
DB08083
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 280.326
Monoisotopic: 280.0088669
Chemical Formula
C10H8N4O2S2
Synonyms
Not Available

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 benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzimidazoles
Sub Class
Not Available
Direct Parent
Benzimidazoles
Alternative Parents
Organosulfonamides / Benzenoids / Thiazoles / Imidazoles / Heteroaromatic compounds / Aminosulfonyl compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
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Substituents
Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Organic nitrogen compound
show 10 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
KGMVTZZDGKDTEU-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N4O2S2/c11-18(15,16)6-1-2-7-8(3-6)14-10(13-7)9-4-17-5-12-9/h1-5H,(H,13,14)(H2,11,15,16)
IUPAC Name
2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazole-5-sulfonamide
SMILES
NS(=O)(=O)C1=CC=C2NC(=NC2=C1)C1=CSC=N1

References

General References
Not Available
PubChem Compound
44144383
PubChem Substance
99444554
ChemSpider
23335847
BindingDB
50248167
ChEMBL
CHEMBL455271
ZINC
ZINC000039716428
PDBe Ligand
LC1
PDB Entries
3ffp

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 Solubility0.346 mg/mLALOGPS
logP1.31ALOGPS
logP0.93Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.29Chemaxon
pKa (Strongest Basic)2.67Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area101.73 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity77.06 m3·mol-1Chemaxon
Polarizability27.26 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9131
Caco-2 permeable-0.6597
P-glycoprotein substrateNon-substrate0.8026
P-glycoprotein inhibitor INon-inhibitor0.9393
P-glycoprotein inhibitor IINon-inhibitor0.9013
Renal organic cation transporterNon-inhibitor0.9038
CYP450 2C9 substrateNon-substrate0.8681
CYP450 2D6 substrateNon-substrate0.8373
CYP450 3A4 substrateNon-substrate0.7464
CYP450 1A2 substrateNon-inhibitor0.573
CYP450 2C9 inhibitorNon-inhibitor0.7245
CYP450 2D6 inhibitorNon-inhibitor0.9277
CYP450 2C19 inhibitorNon-inhibitor0.7355
CYP450 3A4 inhibitorNon-inhibitor0.9531
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8155
Ames testNon AMES toxic0.7084
CarcinogenicityNon-carcinogens0.8435
BiodegradationNot ready biodegradable0.9875
Rat acute toxicity2.8405 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9785
hERG inhibition (predictor II)Non-inhibitor0.8887
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-MSsplash10-0fai-2970000000-1bc7ab1e19a4288d3c6c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-1165de1daead3bbc5379
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-cb519c221801e02e3ad3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-003r-9070000000-7872dc021f3e4e928b74
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fmi-0910000000-d97cf4952cdc24d5a4d1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-7090000000-c050d45353e6b016455b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6t-3980000000-942a7ef20a10d9b8175d
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]-150.58353
predicted
DeepCCS 1.0 (2019)
[M+H]+152.9792
predicted
DeepCCS 1.0 (2019)
[M+Na]+158.89172
predicted
DeepCCS 1.0 (2019)

Targets

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Details
1. 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. 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 21:28 / Updated at June 12, 2020 16:52