Acoramidis hydrochloride - ≥98% , CAS No.2242751-53-5

CAS: 2242751-53-5 Cat. No.: A646727 Molecular Weight: 328.77 EC Number: 195-982-1 PubChem CID: 135307127

GRADE & PURITY ≥98%

Synonyms

Acoramidis hydrochloride [USAN] | UNII-VY9C88C2NV | Acoramidis (hydrochloride) | Alxn2060 hydrochloride | Alxn-2060 hydrochloride | AKOS040757458 | AG10 hydrochloride | AG-10 hydrochloride | 3-(3-(3,5-Dimethyl-1H-pyrazol-4-yl)propoxy)-4-fluorobenzoic acid

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Acoramidis (AG10) hydrochloride is an orally active and selective kinetic stabilizer of WT and V122I- TTR (transthyretin). Acoramidis (AG10) hydrochloride is used in the study for transthyretin amyloidosis.

In Vitro

Acoramidis (AG10, 0.1-10 μM for TTR ∼5 µM) stabilizes V122I- and WT-TTR equally well and also exceeds their efficacy to stabilize WT and mutant TTR in whole serum. Acoramidis (AG10) stimulates the mitochondrial QO2 in a concentration-dependent manner between 10 and 100 μM. Acoramidis (AG10) has very minimal inhibition of two common off-targets in drug discovery, the potassium ion channel hERG (IC 50 > 100 µM) and a number of cytochrome P450 isozymes (IC 50 > 50 µM) (low toxicity). MCE has not independently confirmed the accuracy of these methods. They are for reference only. Western Blot Analysis. Cell Line: Human serum (TTR ∼5 µM). Concentration: 0.1 and 10 μM. Incubation Time: 72 h. Result: Was significantly more effective than tafamidis in stabilizing TTR. The concentration of AG10 to 10 µM resulted in stabilization of almost all of TTR in serum.

In Vivo

Animal Model: Wistar rats . Dosage: 50 mg/kg/d (Toxicity Analysis). Administration: Oral gavage, daily for 28 d. Result: Showed the plasma C max of ∼40 µM and histopathological evaluation of liver, kidney, heart, spleen, thymus, and lung showed no signs of pathologic processes in the AG10-treated animals

Form:Solid

Specifications

Synonyms

Acoramidis hydrochloride [USAN] | UNII-VY9C88C2NV | Acoramidis (hydrochloride) | Alxn2060 hydrochloride | Alxn-2060 hydrochloride | AKOS040757458 | AG10 hydrochloride | AG-10 hydrochloride | 3-(3-(3, 5-Dimethyl-1H-pyrazol-4-yl)propoxy)-4-fluorobenzoic acid

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Acoramidis (AG10) hydrochloride is an orally active and selective kinetic stabilizer of WT and V122I- TTR (transthyretin) . Acoramidis (AG10) hydrochloride is used in the study for transthyretin amyloidosis.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=NN1)C)CCCOC2=C(C=CC(=C2)C(=O)O)F.Cl
• IUPAC Name: 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid;hydrochloride
• InChIKey: MGFZEARHINUOMX-UHFFFAOYSA-N
• INCHI: 1S/C15H17FN2O3.ClH/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16;/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20);1H
• Isomeric SMILES: CC1=C(C(=NN1)C)CCCOC2=C(C=CC(=C2)C(=O)O)F.Cl
• Alternate CAS: 2242751-53-5
• PubChem CID: 135307127
• Molecular Weight: 328.77

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 4-halobenzoic acids Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Fluorobenzenes Alkyl aryl ethers Aryl fluorides Pyrazoles Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Halobenzoic acid - 4-halobenzoic acid - 4-halobenzoic acid or derivatives - Benzoic acid - Phenoxy compound - Phenol ether - Benzoyl - Halobenzene - Fluorobenzene - Alkyl aryl ether - Aryl halide - Aryl fluoride - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: DMSO : 62.5 mg/mL (190.10 mM; Need ultrasonic) H2O : <0.1 mg/mL (ultrasonic;warming;heat to 60°C) (insoluble)
• Molecular Weight: 328.760 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 328.099 Da
• Monoisotopic Mass: 328.099 Da
• Topological Polar Surface Area: 75.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 356.000
• 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: 2

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