Efaproxiral (RSR13) - Moligand™,≥99% , Hemoglobin HbA negative modulator, CAS No.131179-95-8, Hemoglobin HbA negative modulator

CAS: 131179-95-8 Cat. No.: E651251 Formula: C₂₀H₂₃NO₄ Molecular Weight: 341.40

GRADE & PURITY Moligand™, ≥99%

Synonyms

FT-0667823 | AKOS016003776 | Efaproxiral (USAN/INN) | Efaproxiral [USAN:INN] | EN300-18568053 | MFCD28386333 | DTXSID40156934 | BNFRJXLZYUTIII-UHFFFAOYSA-N | D03961 | UNII-J81E81G364 | RSR13 | RSR-13 | SCHEMBL1649963 | Efaproxiral [USAN] | Rsr 13 | 2-[4-[

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Efaproxiral (RSR13) is a haemoglobin (Hb) synthetic allosteric modifier. Efaproxiral decreases Hb-oxygen (O2) binding affinity and enhances oxygenation of hypoxic tumours during radiation therapy

Specifications

Synonyms

FT-0667823 | AKOS016003776 | Efaproxiral (USAN/INN) | Efaproxiral [USAN:INN] | EN300-18568053 | MFCD28386333 | DTXSID40156934 | BNFRJXLZYUTIII-UHFFFAOYSA-N | D03961 | UNII-J81E81G364 | RSR13 | RSR-13 | SCHEMBL1649963 | Efaproxiral [USAN] | Rsr 13 | 2-[4-[

Specifications & Purity

Moligand™,≥99%

Biochemical and Physiological Mechanisms

Efaproxiral is a haemoglobin (Hb) synthetic allosteric modifier, decreases Hb-oxygen (O2) binding affinity and enhances oxygenation of hypoxic tumours during radiation therapy.

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.

Grade

Moligand™

Action Type

NEGATIVE MODULATOR

Mechanism of action

Hemoglobin HbA negative modulator

Purity

≥99%

Product Properties

ALogP

3.6

Names and Identifiers

Canonical Smiles

CC1=CC(=CC(=C1)NC(=O)CC2=CC=C(C=C2)OC(C)(C)C(=O)O)C

IUPAC Name

2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoic acid

InChIKey

BNFRJXLZYUTIII-UHFFFAOYSA-N

INCHI

1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)

Isomeric SMILES

CC1=CC(=CC(=C1)NC(=O)CC2=CC=C(C=C2)OC(C)(C)C(=O)O)C

Molecular Weight

341.40

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Phenylacetamides Anilides m-Xylenes Phenoxy compounds Phenol ethers N-arylamides Alkyl aryl ethers Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Phenylacetamide - Anilide - Phenoxy compound - Phenol ether - N-arylamide - M-xylene - Xylene - Alkyl aryl ether - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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)

Homo sapiens (32628 Activities)

Explore this target

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

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : ≥ 150 mg/mL (439.37 mM)
• Molecular Weight: 341.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 341.163 Da
• Monoisotopic Mass: 341.163 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 458.000
• 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