Ebrotidine - ≥98% , Urease inhibitor, CAS No.100981-43-9, Urease inhibitor

CAS: 100981-43-9 Cat. No.: E127604 Molecular Weight: 477.42 PubChem CID: 65869

GRADE & PURITY ≥98%

Synonyms

Ebrotidinum | Benzenesulfonamide, N-(((2-(((2-((aminoiminomethyl)amino)-4-thiazolyl)methyl)thio)ethyl)amino)methylene)-4-bromo-, (E)- | F84941 | Q5332065 | p-Bromo-N-(((2-(((2-((diaminomethylene)amino)-4-thiazolyl)methyl)thio)ethyl)amino)methylene)benzene

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Ebrotidinum | Benzenesulfonamide, N-(((2-(((2-((aminoiminomethyl)amino)-4-thiazolyl)methyl)thio)ethyl)amino)methylene)-4-bromo-, (E)- | F84941 | Q5332065 | p-Bromo-N-(((2-(((2-((diaminomethylene)amino)-4-thiazolyl)methyl)thio)ethyl)amino)methylene)benzene

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Description:
IC50 Value: 127.5nM(Ki)[1]; 0.21mg/kg (ED50, histamine- stimulated acid secretion) [2]
Ebrotidine is a competitive H2-receptor antagonist with a potent antisecretory activity and evidenced gastroprotection.
in

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Mechanism of action

Urease inhibitor

Purity

≥98%

Product Properties

• ALogP: 1.5

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1S(=O)(=O)NC=NCCSCC2=CSC(=N2)N=C(N)N)Br
• IUPAC Name: N-(4-bromophenyl)sulfonyl-N'-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]methanimidamide
• InChIKey: ZQHFZHPUZXNPMF-UHFFFAOYSA-N
• INCHI: 1S/C14H17BrN6O2S3/c15-10-1-3-12(4-2-10)26(22,23)19-9-18-5-6-24-7-11-8-25-14(20-11)21-13(16)17/h1-4,8-9H,5-7H2,(H,18,19)(H4,16,17,20,21)
• Isomeric SMILES: C1=CC(=CC=C1S(=O)(=O)NC=NCCSCC2=CSC(=N2)N=C(N)N)Br
• PubChem CID: 65869
• Molecular Weight: 477.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds 2,4-disubstituted thiazoles Bromobenzenes Aryl bromides Aminosulfonyl compounds Organosulfonic acids and derivatives Heteroaromatic compounds Guanidines Sulfenyl compounds Formamidines Dialkylthioethers Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Organobromides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - 2,4-disubstituted 1,3-thiazole - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Azole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Thiazole - Aminosulfonyl compound - Guanidine - Thioether - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Dialkylthioether - Organoheterocyclic compound - Sulfenyl compound - Amidine - Formamidine - Azacycle - Organosulfur compound - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organobromide - Organonitrogen compound - Aromatic heteromonocyclic compound
• 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.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

Homo sapiens (32628 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: 25°C: DMSO
• Molecular Weight: 477.400 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 475.976 Da
• Monoisotopic Mass: 475.976 Da
• Topological Polar Surface Area: 198.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 586.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1