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Applications
Enzymes
3.5.1.- Histone deacetylases (HDACs)
SS-208 , CAS No.S613714, Inhibitor of histone deacetylase 1;Inhibitor of histone deacetylase 11;Inhibitor of histone deacetylase 5;Inhibitor of histone deacetylase 6;Inhibitor of histone deacetylase 7;Inhibitor of histone deacetylase 8
SS-208 , CAS No.S613714, Inhibitor of histone deacetylase 1;Inhibitor of histone deacetylase 11;Inhibitor of histone deacetylase 5;Inhibitor of histone deacetylase 6;Inhibitor of histone deacetylase 7;Inhibitor of histone deacetylase 8
Basic Description
Synonyms
2245942-72-5 | EX-A5081 | MS-25266 | GTPL10490 | compound 7b [PMID: 31414801] | 3-Isoxazolecarboxamide, 5-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-N-hydroxy- | 5-(2-(3,4-Dichlorobenzamido)ethyl)-N-hydroxyisoxazole-3-carboxamide | SCHEMBL20524113 | 5-[2-[(3,4
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Inhibitor of histone deacetylase 1;Inhibitor of histone deacetylase 11;Inhibitor of histone deacetylase 5;Inhibitor of histone deacetylase 6;Inhibitor of histone deacetylase 7;Inhibitor of histone deacetylase 8
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Halobenzoic acids and derivatives
Direct Parent
4-halobenzoic acids and derivatives
Alternative Parents
3-halobenzoic acids and derivatives Benzamides Dichlorobenzenes Benzoyl derivatives Aryl chlorides Isoxazoles Heteroaromatic compounds Secondary carboxylic acid amides Hydroxamic acids Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzamide - 1,2-dichlorobenzene - Benzoyl - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Heteroaromatic compound - Isoxazole - Azole - Secondary carboxylic acid amide - Hydroxamic acid - Carboxamide group - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the 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.
Associated Targets(Human)
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
INCHI
InChI=1S/C13H11Cl2N3O4/c14-9-2-1-7(5-10(9)15)12(19)16-4-3-8-6-11(18-22-8)13(20)17-21/h1-2,5-6,21H,3-4H2,(H,16,19)(H,17,20)
InChIKey
JFGOILLZIAIYGA-UHFFFAOYSA-N
Smiles
ONC(=O)c1noc(c1)CCNC(=O)c1ccc(c(c1)Cl)Cl
Isomeric SMILES
C1=CC(=C(C=C1C(=O)NCCC2=CC(=NO2)C(=O)NO)Cl)Cl
PubChem CID
135348858
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
344.150 g/mol
XLogP3
2.000
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
5
Exact Mass
343.013 Da
Monoisotopic Mass
343.013 Da
Topological Polar Surface Area
104.000 Ų
Heavy Atom Count
22
Formal Charge
0
Complexity
413.000
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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