Avatrombopag maleate - Moligand™, ≥99% , CAS No.677007-74-8

CAS: 677007-74-8 Cat. No.: A768310 Molecular Weight: 765.73 EC Number: 973-683-4

GRADE & PURITY Moligand™, ≥99%

Synonyms

(Z)-but-2-enedioic acid | 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]pyridin-2-yl]piperidine-4-carboxylic acid

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Overview

Avatrombopag (AKR-501) maleate is an non-peptide thrombopoietin receptor (TPO receptor) agonist (EC50: 3.3 nM). Avatrombopag maleate mimics the biological activity of TPO. Avatrombopag maleate increases platelet production by activating intracellular signaling systems and promotes the production of platelets and megakaryocytes from hematopoietic precursor cells. Avatrombopag maleate is a substrate for cytochrome P450 (CYP) 2C9 and CYP3A.

Specifications

Synonyms

(Z)-but-2-enedioic acid | 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1, 3-thiazol-2-yl]carbamoyl]pyridin-2-yl]piperidine-4-carboxylic acid

Specifications & Purity

Moligand™, ≥99%

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

AGONIST

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1CCC(CC1)N2CCN(CC2)C3=C(N=C(S3)NC(=O)C4=CC(=C(N=C4)N5CCC(CC5)C(=O)O)Cl)C6=CC(=CS6)Cl.C(=CC(=O)O)C(=O)O
• IUPAC Name: (Z)-but-2-enedioic acid;1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]pyridin-2-yl]piperidine-4-carboxylic acid
• InChIKey: MISPBGHDNZYFNM-BTJKTKAUSA-N
• INCHI: 1S/C29H34Cl2N6O3S2.C4H4O4/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40;5-3(6)1-2-4(7)8/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38);1-2H,(H,5,6)(H,7,8)/b;2-1-
• Isomeric SMILES: C1CCC(CC1)N2CCN(CC2)C3=C(N=C(S3)NC(=O)C4=CC(=C(N=C4)N5CCC(CC5)C(=O)O)Cl)C6=CC(=CS6)Cl.C(=C\C(=O)O)\C(=O)O
• Alternate CAS: 677007-74-8
• Molecular Weight: 765.73

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Nicotinamides Piperidinecarboxylic acids Dialkylarylamines 2,4,5-trisubstituted thiazoles Cyclohexylamines Aminopyridines and derivatives N-alkylpiperazines Aryl chlorides Imidolactams Aminothiazoles Dicarboxylic acids and derivatives Unsaturated fatty acids Heteroaromatic compounds Thiophenes Trialkylamines Amino acids Secondary carboxylic acid amides Carboxylic acids Azacyclic compounds Organochlorides Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Not available
• Substituents: N-arylpiperazine - Nicotinamide - Piperidinecarboxylic acid - Pyridine carboxylic acid or derivatives - 2,4,5-trisubstituted 1,3-thiazole - Dialkylarylamine - Aminopyridine - Cyclohexylamine - N-alkylpiperazine - 1,3-thiazolamine - Aryl chloride - Aryl halide - Dicarboxylic acid or derivatives - Piperidine - Pyridine - Unsaturated fatty acid - Fatty acyl - Imidolactam - Fatty acid - Azole - Heteroaromatic compound - Thiophene - Thiazole - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Amino acid - Carboxamide group - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Carbonyl group - Organic nitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
• 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: Moisture sensitive
• Molecular Weight: 765.700 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 9
• Exact Mass: 764.162 Da
• Monoisotopic Mass: 764.162 Da
• Topological Polar Surface Area: 233.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1050.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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