Acoziborole - ≥99% , Cleavage and polyadenylation specificity factor subunit inhibitor, CAS No.1266084-51-8, Cleavage and polyadenylation specificity factor subunit inhibitor

CAS: 1266084-51-8 Cat. No.: A651834 Molecular Weight: 367.10 PubChem CID: 44178354

GRADE & PURITY ≥99%

Synonyms

Acoziborole | A937430 | SCTX-7158 | Benzamide, N-(1,3-dihydro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-4-fluoro-2-(trifluoromethyl)- | AC-36374 | 2IOR2OO3GW | 4-fluoro-N-(1-hydroxy-3,3-dimethyl-1,3-dihydro-benzo[c][1,2]oxaborol-6-yl)-2-trifluoromethy

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Acoziborole (SCYX-7158) is an effective, safe and orally active antiprotozoal agent for the research of human african trypanosomiasis (HAT). In the T. b. brucei S427 strain, the MIC value for SCYX-7158 is 0.6 µg/mL.

Specifications

Synonyms

Acoziborole | A937430 | SCTX-7158 | Benzamide, N-(1, 3-dihydro-1-hydroxy-3, 3-dimethyl-2, 1-benzoxaborol-6-yl)-4-fluoro-2-(trifluoromethyl)- | AC-36374 | 2IOR2OO3GW | 4-fluoro-N-(1-hydroxy-3, 3-dimethyl-1, 3-dihydro-benzo[c][1, 2]oxaborol-6-yl)-2-trifluoromethy

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Acoziborole (SCYX-7158) is an effective, safe and orally active antiprotozoal agent for the research of human african trypanosomiasis ( HAT ). In the T. b. brucei S427 strain, the MIC value for SCYX-7158 is 0.6 µg/mL.

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

INHIBITOR

Mechanism of action

Cleavage and polyadenylation specificity factor subunit inhibitor

Purity

≥99%

Names and Identifiers

• Canonical Smiles: B1(C2=C(C=CC(=C2)NC(=O)C3=C(C=C(C=C3)F)C(F)(F)F)C(O1)(C)C)O
• IUPAC Name: 4-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-(trifluoromethyl)benzamide
• InChIKey: PTYGDEXEGLDNAZ-UHFFFAOYSA-N
• INCHI: 1S/C17H14BF4NO3/c1-16(2)12-6-4-10(8-14(12)18(25)26-16)23-15(24)11-5-3-9(19)7-13(11)17(20,21)22/h3-8,25H,1-2H3,(H,23,24)
• Isomeric SMILES: B1(C2=C(C=CC(=C2)NC(=O)C3=C(C=C(C=C3)F)C(F)(F)F)C(O1)(C)C)O
• PubChem CID: 44178354
• Molecular Weight: 367.10

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: 4-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Fluorobenzenes Aryl fluorides Oxaborole derivatives Boronic acid esters Secondary carboxylic acid amides Oxacyclic compounds Organic metalloid salts Organic oxides Organofluorides Organometalloid compounds Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - 1,2-oxaborole derivative - Boronic acid ester - Secondary carboxylic acid amide - Boronic acid derivative - Carboxamide group - Organic metalloid salt - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Organic metalloid moeity - Organofluoride - Organonitrogen compound - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organic oxide - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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(non-human)

Leishmania infantum (5912 Activities)

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

Trypanosoma brucei brucei (13300 Activities)

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

Leishmania donovani (89745 Activities)

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

Mus musculus (284745 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : ≥ 125 mg/mL (340.51 mM)
• Molecular Weight: 367.100 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 367.1 Da
• Monoisotopic Mass: 367.1 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 545.000
• 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

XLogP3