ebaresdax - Moligand™, ≥98% , CAS No.1334471-39-4

CAS: 1334471-39-4 Cat. No.: E610051 Molecular Weight: 266.32 PubChem CID: 53362112

GRADE & PURITY Moligand™, ≥98%

Synonyms

V69IJ95J08 | (4R)-2-[(2-hydroxphenyl)amino]-5,5-dimethyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid | UNII-V69IJ95J08 | (4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid | Ebaresdax [USAN] | compound 1 [WO2020159643A1] | 4-Thiazolec

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Ebaresdax (ACP-044) can inhibit peroxynitrite oxidation derived by SIN-1 and peroxynitrite mediated Cytotoxicity with IC50s of 3.7±0.80 and 0.13±0.02 uM, respectively

Specifications

Synonyms

V69IJ95J08 | (4R)-2-[(2-hydroxphenyl)amino]-5, 5-dimethyl-4, 5-dihydro-1, 3-thiazole-4-carboxylic acid | UNII-V69IJ95J08 | (4R)-2-(2-hydroxyanilino)-5, 5-dimethyl-4H-1, 3-thiazole-4-carboxylic acid | Ebaresdax [USAN] | compound 1 [WO2020159643A1] | 4-Thiazolec

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, 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™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1([C@H](N=C(S1)Nc1ccccc1O)C(=O)O)C
• IUPAC Name: (4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
• InChIKey: OASISJWJIHWVKX-SECBINFHSA-N
• INCHI: 1S/C12H14N2O3S/c1-12(2)9(10(16)17)14-11(18-12)13-7-5-3-4-6-8(7)15/h3-6,9,15H,1-2H3,(H,13,14)(H,16,17)/t9-/m1/s1
• Isomeric SMILES: CC1([C@H](N=C(S1)NC2=CC=CC=C2O)C(=O)O)C
• PubChem CID: 53362112
• Molecular Weight: 266.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: o-Aminophenols Aniline and substituted anilines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Thiazolines Isothioureas Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - O-aminophenol - Aminophenol - Aniline or substituted anilines - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Meta-thiazoline - Isothiourea - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Amine - Organic oxide - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

• Sensitivity: Light sensitive；Hygroscopic
• Molecular Weight: 266.320 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 266.073 Da
• Monoisotopic Mass: 266.073 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 370.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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