Eribaxaban - Moligand™, ≥98% , Inhibitor of coagulation factor X, CAS No.536748-46-6, Inhibitor of coagulation factor X

CAS: 536748-46-6 Cat. No.: E610176 Molecular Weight: 484.91 PubChem CID: 11634458

GRADE & PURITY Moligand™, ≥98%

Synonyms

5FCH6YDY7Z | PD-348292 | PD0348292 | PD-0348292 | PD 348,292 | (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide | PD348292 | CHEMBL476186 | Eribaxaban (USAN)|Eribaxaban [USAN]

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Eribaxaban (PD348292, PD0348292) is an oral factor Xa inhibitor, it is expected to develop for the treatment and prevention of thrombotic disease.

Specifications

Synonyms

5FCH6YDY7Z | PD-348292 | PD0348292 | PD-0348292 | PD 348, 292 | (2R, 4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]-4-methoxypyrrolidine-1, 2-dicarboxamide | PD348292 | CHEMBL476186 | Eribaxaban (USAN) | Eribaxaban [USAN]

Specifications & Purity

Moligand™, ≥98%

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

INHIBITOR

Mechanism of action

Inhibitor of coagulation factor X

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528764415
• Canonical Smiles: CO[C@@H]1C[C@@H](N(C1)C(=O)Nc1ccc(cc1)Cl)C(=O)Nc1ccc(cc1F)n1ccccc1=O
• IUPAC Name: (2R,4R)-N-(4-chlorophenyl)-N'-[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
• InChIKey: QQBKAVAGLMGMHI-WIYYLYMNSA-N
• INCHI: 1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)/t18-,21-/m1/s1
• Isomeric SMILES: CO[C@@H]1C[C@@H](N(C1)C(=O)NC2=CC=C(C=C2)Cl)C(=O)NC3=C(C=C(C=C3)N4C=CC=CC4=O)F
• PubChem CID: 11634458
• Molecular Weight: 484.91

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
            • Level7 Proline 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 - Alpha amino acids and derivatives
• Direct Parent: Proline and derivatives
• Alternative Parents: Alpha amino acid amides N-phenylureas Anilides Pyrrolidinecarboxamides N-arylamides Pyridinones Chlorobenzenes Fluorobenzenes Dihydropyridines Aryl chlorides Aryl fluorides Heteroaromatic compounds Ureas Lactams Secondary carboxylic acid amides Azacyclic compounds Dialkyl ethers Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Proline or derivatives - Alpha-amino acid amide - N-phenylurea - Anilide - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Pyrrolidine-1-carboxamide - N-arylamide - Chlorobenzene - Dihydropyridine - Fluorobenzene - Halobenzene - Pyridinone - Benzenoid - Monocyclic benzene moiety - Aryl chloride - Aryl halide - Pyridine - Aryl fluoride - Hydropyridine - Pyrrolidine - Heteroaromatic compound - Secondary carboxylic acid amide - Urea - Carboxamide group - Lactam - Carbonic acid derivative - Ether - Dialkyl ether - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Organofluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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)

F10 Tclin Coagulation factor X (3 Activities)

Discover Target: F10

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

F10 Tclin Coagulation factor X (9693 Activities)

Discover Target: F10

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

Associated Targets(non-human)

Canis familiaris (36305 Activities)

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

Oryctolagus cuniculus (11301 Activities)

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

Rattus norvegicus (775804 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 484.900 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 484.131 Da
• Monoisotopic Mass: 484.131 Da
• Topological Polar Surface Area: 91.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 832.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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