Edoxaban - Moligand™, ≥98% , Inhibitor of coagulation factor X, CAS No.480449-70-5, Inhibitor of coagulation factor X

CAS: 480449-70-5 Cat. No.: E126026 Peso molecular: 548.06 Número EC: 859-181-7

GRADE & PURITY Moligand™, ≥98%

Synonyms

NDU3J18APO | N1-(5-chloropyridin-2-yl)-N2-((1S,2R,4S)-4-(dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)cyclohexyl)oxalamide | DU-176 | UNII-NDU3J18APO | DU-176b

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

Edoxaban(DU-176) is an oral factor Xa (FXa) inhibitor in clinical development for stroke prevention.

Specifications

Sinónimos

NDU3J18APO | N1-(5-chloropyridin-2-yl)-N2-((1S, 2R, 4S)-4-(dimethylcarbamoyl)-2-(5-methyl-4, 5, 6, 7-tetrahydrothiazolo[5, 4-c]pyridine-2-carboxamido)cyclohexyl)oxalamide | DU-176 | UNII-NDU3J18APO | DU-176b

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

Description: IC50 Value:N/A Edoxaban is an oral factor Xa (FXa) inhibitor in clinical development for stroke prevention in patients with atrial fibrillation, an elderly population that frequently receives aspirin (ASA) and/or nonsteroidal anti-inflammator

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of coagulation factor X

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CN1CCC2=C(C1)SC(=N2)C(=O)NC3CC(CCC3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C
• IUPAC Name: N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
• InChIKey: HGVDHZBSSITLCT-JLJPHGGASA-N
• INCHI: 1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1
• Isómeros SMILES: CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C
• Peso molecular: 548.06
• Reaxy-Rn: 32984045
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32984045&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Gamma amino acids and derivatives
• Alternative Parents: Alpha amino acid amides 2-heteroaryl carboxamides Thiazolecarboxamides N-arylamides Aralkylamines Aryl chlorides Imidolactams Pyridines and derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Trialkylamines Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Gamma amino acid or derivatives - Alpha-amino acid or derivatives - 2-heteroaryl carboxamide - Thiazolecarboxamide - Thiazolecarboxylic acid or derivatives - N-arylamide - Aralkylamine - Aryl chloride - Aryl halide - Pyridine - Imidolactam - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Thiazole - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Azacycle - Amine - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
• External Descriptors: tertiary amino compound - monocarboxylic acid amide - chloropyridine - thiazolopyridine

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

Objetivos asociados (humanos)

F10 Tclin Coagulation factor X (4 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

ENGASE Tchem Endo-beta-N-acetylglucosaminidase (63 Activities)

Discover Target: ENGASE

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

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Rhesus monkey (3147 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: 25°C: DMSO
• Peso molecular: 548.100 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 547.177 Da
• Monoisotopic Mass: 547.177 Da
• Topological Polar Surface Area: 165.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 880.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

Referencias

1. Yu-Fei Zhang, Xiao-Qin Liu, Yang Wang, Xin Xu, Ming-Kang Zhong, Pu Zhang, Chun-Lai Ma.  (2021)  Development and validation of an ultra-high performance liquid chromatography with tandem mass spectrometry method for the simultaneous quantification of direct oral anticoagulants in human plasma.  JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES,      [PMID:34598085] [10.1016/j.jchromb.2021.122952]

2. Oushan Tang, Shitong Wang, Guanguan Qiu, Majun Zhang, Liping Ling, Yan Zhang, Meiqun Guo, Chunxia Shen, Bin Quan, Hongjie Lang, Qing Shen, Keyun Cheng.  (2025)  Optimized simultaneous detection of multiple Oral anticoagulants in plasma using enhanced matrix removal-lipid solid-phase extraction and LC-MS/MS.  Results in Chemistry,      [PMID:] [10.1016/j.rechem.2025.103011]