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BTB06584 - 10mM in DMSO, high purity , CAS No.219793-45-0
Basic Description
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 Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
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.
Taxonomic Classification
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.
Product Properties
ALogP
4.923
hba_count
4
Rotatable Bond
6
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
[5-(benzenesulfonyl)-2-nitrophenyl] 4-chlorobenzoate
INCHI
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
InChIKey
WNDWKKPBLAKXMI-UHFFFAOYSA-N
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
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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