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 Formule: C₂₄H₃₀ClN₇O₄S Poids moléculaire: 548.06 Numéro CE: 859-181-7

QUALITÉ & PURETÉ 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

Vue d’ensemble

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

Spécifications

Synonymes

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

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Inhibitor of coagulation factor X

Pureté

≥98%

Noms et identifiants

Pubchem Sid

508812426

Sourires canoniques

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

Isomères 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

Poids moléculaire

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
    • Classe 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
• Classe: 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
• Description: 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

Cibles associées (humaines)

F10 Tclin Coagulation factor X (4 Activities)

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Rhesus monkey (3147 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: 25°C: DMSO
• Poids moléculaire: 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