Betrixaban maleate - 10mM in DMSO , CAS No.936539-80-9

CAS: 936539-80-9 Cat. No.: B426995 Molecular Weight: 567.98 EC Number: 813-748-5 PubChem CID: 16069304

GRADE & PURITY 10mM in DMSO

Synonyms

AKOS037515630 | N-(5-Chloro-2-pyridinyl)-2-[[4-[(dimethylamino)iminomethyl]benzoyl]amino]-5-methoxybenzamide (2Z)-2-butenedioate (1 | 28Z3021TMU | SCHEMBL20587587 | betrixaban maleate | CCG-270080 | BETRIXABAN MALEATE [MI] | HY-10268A | Betrixaban maleate

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

Betrixaban maleate Betrixaban maleate is the maleate salt form of Betrixaban, which is a Factor Xa inhibitor that decreases prothrombinase activity and thrombin generation.

Targets

Factor Xa (Cell-free assay) 1.5 nM

Specifications

Synonyms

AKOS037515630 | N-(5-Chloro-2-pyridinyl)-2-[[4-[(dimethylamino)iminomethyl]benzoyl]amino]-5-methoxybenzamide (2Z)-2-butenedioate (1 | 28Z3021TMU | SCHEMBL20587587 | betrixaban maleate | CCG-270080 | BETRIXABAN MALEATE [MI] | HY-10268A | Betrixaban maleate

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Betrixaban maleate is the maleate salt form of Betrixaban, which is a Factor Xa inhibitor that decreases prothrombinase activity and thrombin generation.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Product Properties

• ALogP: 2.943
• HBD Count: 2
• Rotatable Bond: 9

Names and Identifiers

• Canonical Smiles: CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)OC)C(=O)NC3=NC=C(C=C3)Cl.C(=CC(=O)O)C(=O)O
• IUPAC Name: (Z)-but-2-enedioic acid;N-(5-chloropyridin-2-yl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide
• InChIKey: DTSJEZCXVWQKCL-BTJKTKAUSA-N
• INCHI: 1S/C23H22ClN5O3.C4H4O4/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20;5-3(6)1-2-4(7)8/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31);1-2H,(H,5,6)(H,7,8)/b;2-1-
• Isomeric SMILES: CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)OC)C(=O)NC3=NC=C(C=C3)Cl.C(=C\C(=O)O)\C(=O)O
• PubChem CID: 16069304
• Molecular Weight: 567.98

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Benzamides Methoxyanilines Anisoles Phenoxy compounds Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Unsaturated fatty acids Pyridines and derivatives Aryl chlorides Imidolactams Dicarboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Carboximidamides Carboxamidines Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Not available
• Substituents: Benzanilide - Benzamide - Benzoic acid or derivatives - Methoxyaniline - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Fatty acyl - Fatty acid - Aryl chloride - Imidolactam - Aryl halide - Unsaturated fatty acid - Pyridine - Dicarboxylic acid or derivatives - Heteroaromatic compound - Vinylogous amide - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboximidamide - Amidine - Carboxylic acid amidine - Carboxylic acid derivative - Carboxylic acid - Ether - Carbonyl group - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

• DMSO(mg / mL) Max Solubility: 100
• DMSO(mM) Max Solubility: 176.062537413289
• Water(mg / mL) Max Solubility: 1
• Water(mM) Max Solubility: 1.76062537413289
• Molecular Weight: 568.000 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 567.152 Da
• Monoisotopic Mass: 567.152 Da
• Topological Polar Surface Area: 182.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 787.000
• 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

XLogP3