betrixaban - Moligand™, 10mM in DMSO , Coagulation factor X inhibitor, CAS No.330942-05-7, Coagulation factor X inhibitor

CAS: 330942-05-7 Cat. No.: B423382 分子式: C₂₃H₂₂ClN₅O₃ 分子量: 451.91 EC番号: 682-459-2

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

EN300-18167087 | Benzamide, N-(5-chloro-2-pyridinyl)-2-((4-((dimethylamino)iminomethyl)benzoyl)amino)-5-methoxy- | BETRIXABAN [ORANGE BOOK] | BCP9000395 | Bevyxxa | compound 11 [PMID: 19297154] | FT-0663094 | DB12364 | DTXSID30903075 | EX-A358 | BETRIXABA

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

Product Description：

Betrixaban (PRT054021) is a highly potent, selective, and orally efficacious factor Xa (fXa) inhibitor with IC50 of 1.5 nM

Specifications

同義語

EN300-18167087 | Benzamide, N-(5-chloro-2-pyridinyl)-2-((4-((dimethylamino)iminomethyl)benzoyl)amino)-5-methoxy- | BETRIXABAN [ORANGE BOOK] | BCP9000395 | Bevyxxa | compound 11 [PMID: 19297154] | FT-0663094 | DB12364 | DTXSID30903075 | EX-A358 | BETRIXABA

仕様と純度

Moligand™, 10mM in DMSO

生化学的・生理学的メカニズム

Betrixaban is an orally active, active site-targeting, highly potent and selective factor Xa (fXa) inhibitor (IC50 = 1.5 nM; Ki = 117 pM) with much reduced plasma kallikrein inhibitory activity (IC50 = 6.3 μM) and little potency against thrombin, trypsin,

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Coagulation factor X inhibitor

製品の性質

• ALogP: 3.6

名前と識別子

• パブケム・シド: 528775715
• カノニカル・スマイル: 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
• IUPAC Name: N-(5-chloropyridin-2-yl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide
• InChIKey: XHOLNRLADUSQLD-UHFFFAOYSA-N
• INCHI: 1S/C23H22ClN5O3/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/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)
• 異性体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
• 分子量: 451.91
• Reaxy-Rn: 15486817
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15486817&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Benzamides Methoxyanilines Anisoles Phenoxy compounds Benzoyl derivatives Methoxybenzenes Alkyl aryl ethers Aryl chlorides Pyridines and derivatives Imidolactams Heteroaromatic compounds Vinylogous amides Secondary carboxylic acid amides Carboximidamides Carboxamidines Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Organochlorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Benzamide - Benzoic acid or derivatives - Methoxyaniline - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Imidolactam - Pyridine - Aryl chloride - Aryl halide - Heteroaromatic compound - Vinylogous amide - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboximidamide - Amidine - Carboxylic acid amidine - Ether - Carboxylic acid derivative - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• 説明: 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

関連ターゲット（人間）

F10 Tclin Coagulation factor X (6 Activities)

Discover Target: F10

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

F2 Tclin Prothrombin (1 Activities)

Discover Target: F2

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

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (3 Activities)

Discover Target: KCNH2

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

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

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

PLG Tclin Plasminogen (2339 Activities)

Discover Target: PLG

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

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

PLAT Tclin Tissue-type plasminogen activator (1057 Activities)

Discover Target: PLAT

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

PROC Tchem Vitamin K-dependent protein C (491 Activities)

Discover Target: PROC

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

関連ターゲット（非人間）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Canis familiaris (36305 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

H9c2 (3506 Activities)

Explore this target

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

Cynomolgus monkey (4946 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

Plasma (328 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 451.900 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 451.141 Da
• Monoisotopic Mass: 451.141 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 668.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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