BTB06584 - 10mM in DMSO , CAS No.219793-45-0

CAS: 219793-45-0 Cat. No.: B422639 Molecular Weight: 417.82 EC Number: 808-984-0

GRADE & PURITY 10mM in DMSO

Synonyms

219793-45-0|BTB06584|AHAS inhibitor|2-nitro-5-(phenylsulfonyl)phenyl 4-chlorobenzoate|[5-(benzenesulfonyl)-2-nitrophenyl] 4-chlorobenzoate|AHAS inhibitor(BTB06584)|Oprea1_170890|5-(benzenesulfonyl)-2-nitrophenyl 4-chlorobenzoate|CHEMBL4303674|HMS3653P05|B

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

BTB06584 BTB06584 is an IF1-dependent, selective inhibitor of the mitochondrial F1 Fo-ATPase .

Targets

F1 Fo-ATPase

In vitro

BTB06584 IF1-dependently inhibits F1 Fo-ATPase activity with no effect on without compromising ATP synthesis, and also limits ischemia-induced injury caused by reversal of the mitochondrial F1 Fo-ATP synthase.

In vivo

BTB06584 rescues the defective haemoglobin synthesis in zebrafish pinotage (pnt) mutants without causing significant toxicity.

Specifications

Synonyms

219793-45-0 | BTB06584 | AHAS inhibitor | 2-nitro-5-(phenylsulfonyl)phenyl 4-chlorobenzoate | [5-(benzenesulfonyl)-2-nitrophenyl] 4-chlorobenzoate | AHAS inhibitor(BTB06584) | Oprea1_170890 | 5-(benzenesulfonyl)-2-nitrophenyl 4-chlorobenzoate | CHEMBL4303674 | HMS3653P05 | B

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

BTB06584 is an IF1-dependent, selective inhibitor of the mitochondrial F1 Fo-ATPase.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Action Type

INHIBITOR

Product Properties

• ALogP: 4.923
• hba_count: 4
• Rotatable Bond: 6

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)S(=O)(=O)C2=CC(=C(C=C2)[N+](=O)[O-])OC(=O)C3=CC=C(C=C3)Cl
• IUPAC Name: [5-(benzenesulfonyl)-2-nitrophenyl] 4-chlorobenzoate
• InChIKey: WNDWKKPBLAKXMI-UHFFFAOYSA-N
• INCHI: 1S/C19H12ClNO6S/c20-14-8-6-13(7-9-14)19(22)27-18-12-16(10-11-17(18)21(23)24)28(25,26)15-4-2-1-3-5-15/h1-12H
• Isomeric SMILES: C1=CC=C(C=C1)S(=O)(=O)C2=CC(=C(C=C2)[N+](=O)[O-])OC(=O)C3=CC=C(C=C3)Cl
• Molecular Weight: 417.82
• Reaxy-Rn: 23454639
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23454639&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: 4-halobenzoic acids and derivatives Phenol esters Benzoic acid esters Benzenesulfonyl compounds Nitrobenzenes Phenoxy compounds Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Sulfones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Phenol ester - 4-halobenzoic acid or derivatives - Benzoate ester - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzenesulfonyl group - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Benzoyl - Halobenzene - Chlorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Sulfonyl - Sulfone - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic oxoazanium - Organosulfur compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organic oxide - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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)

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

• DMSO(mg / mL) Max Solubility: 84
• DMSO(mM) Max Solubility: 201.0435116
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 417.800 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 417.007 Da
• Monoisotopic Mass: 417.007 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 659.000
• 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