Dichlorophenyl-ABA - ≥99% , CAS No.18201-65-5

CAS: 18201-65-5 Cat. No.: D648506 Molecular Weight: 282.12 EC Number: 634-044-2 PubChem CID: 644279

GRADE & PURITY ≥99%

Synonyms

benzoic acid, 2-[(3,5-dichlorophenyl)amino]- | benzoic acid,2-[(3,5-dichlorophenyl)amino]- | 2-[(3,5-dichlorophenyl)amino]benzoic acid | 2-(3,5-dichloroanilino)benzoic acid | Dichlorophenyl ABA | Benzoic acid, 2-[(3,5-dichlorophenyl)amino]- (9CI) | AKOS01

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Dichlorophenyl-ABA is an inhibitor of transthyretin (TTR) amyloid fibril formation , inhibiting aggregate formation in more than 80% in TTR L55P-expressing cells

In Vitro

Dichlorophenyl-ABA (DCPA) is able to prevent L55P aggregate formation in the conditioned medium. With regard to the ultrastructural analysis, Dichlorophenyl-ABA does not show an inhibitory effect as high as DFPB and benzoxazole, indicating that the Y78F mutant may not be as sensitive to this drug as TTR L55P and V30M are. Dichlorophenyl-ABA is the best stabilizers of V30M tetramers in plasma from carriers of this mutant, and clearly inhibit aggregation in the cellular system. Therefore Dichlorophenyl-ABA is promising for the treatment of valine at position 30 (V30M)-associated familial amyloidotic polyneuropathy (FAP) but need to undergo further stages of drug development to overcome their toxicity. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:Transthyretin (TTR) amyloid fibril formation

Specifications

Synonyms

benzoic acid, 2-[(3, 5-dichlorophenyl)amino]- | benzoic acid, 2-[(3, 5-dichlorophenyl)amino]- | 2-[(3, 5-dichlorophenyl)amino]benzoic acid | 2-(3, 5-dichloroanilino)benzoic acid | Dichlorophenyl ABA | Benzoic acid, 2-[(3, 5-dichlorophenyl)amino]- (9CI) | AKOS01

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Dichlorophenyl-ABA is an inhibitor of transthyretin (TTR) amyloid fibril formation , inhibiting aggregate formation in more than 80% in TTR L55P-expressing cells.

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.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)O)NC2=CC(=CC(=C2)Cl)Cl
• IUPAC Name: 2-(3,5-dichloroanilino)benzoic acid
• InChIKey: FNGSQOJHNAYHAT-UHFFFAOYSA-N
• INCHI: 1S/C13H9Cl2NO2/c14-8-5-9(15)7-10(6-8)16-12-4-2-1-3-11(12)13(17)18/h1-7,16H,(H,17,18)
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)O)NC2=CC(=CC(=C2)Cl)Cl
• PubChem CID: 644279
• Molecular Weight: 282.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: Benzoic acids Dichlorobenzenes Benzoyl derivatives Aniline and substituted anilines Aryl chlorides Vinylogous amides Amino acids Secondary amines Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - Benzoic acid - Benzoyl - Aniline or substituted anilines - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous amide - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Secondary amine - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organochloride - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
• 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)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

Associated Targets(non-human)

Ttr Transthyretin (14 Activities)

Discover Target: Ttr

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

H4 (48 Activities)

Explore this target

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

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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

fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

Discover Target: fba

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (354.46 mM; Need ultrasonic)
• Molecular Weight: 282.120 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 281.001 Da
• Monoisotopic Mass: 281.001 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 291.000
• 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