Otamixaban - Moligand™, ≥98% , Coagulation factor X inhibitor, CAS No.193153-04-7, Coagulation factor X inhibitor

CAS: 193153-04-7 Cat. No.: O125049 분자식: C₂₅H₂₈N₄O₄ 분자량: 448.53

GRADE & PURITY Moligand™, ≥98%

Synonyms

1ksn | DB06635 | methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate | XRP0673 | XRP-0673 | Otamixaban [INN] | Methyl (2R,3R)-2-(3-carbamimidoylbenzyl)-3-((4-(1-oxidopyridin-4-yl)benzoyl)amino)butanoat

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Otamixaban(FXV673) is a potent (Ki = 0.5 nM), selective, rapid acting, competitive and reversible fXa inhibitor that effectively inhibits both free and prothrombinase-bound fXa.

Specifications

동의어

1ksn | DB06635 | methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate | XRP0673 | XRP-0673 | Otamixaban [INN] | Methyl (2R,3R)-2-(3-carbamimidoylbenzyl)-3-((4-(1-oxidopyridin-4-yl)benzoyl)amino)butanoat

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

Otamixaban(FXV 673) is an intravenous direct factor Xa inhibitor.Otamixaban is useful for thromboembolic disorders.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Coagulation factor X inhibitor

순수함

≥98%

제품 특성

• ALogP: 2

이름과 식별자

• 정식 스마일: CC(C(CC1=CC(=CC=C1)C(=N)N)C(=O)OC)NC(=O)C2=CC=C(C=C2)C3=CC=[N+](C=C3)[O-]
• IUPAC Name: methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate
• InChIKey: PFGVNLZDWRZPJW-OPAMFIHVSA-N
• INCHI: 1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1
• 이성체 SMILES: C[C@H]([C@@H](CC1=CC(=CC=C1)C(=N)N)C(=O)OC)NC(=O)C2=CC=C(C=C2)C3=CC=[N+](C=C3)[O-]
• 분자량: 448.53
• Reaxy-Rn: 46185020
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=46185020&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Beta amino acids and derivatives Benzamides Benzoyl derivatives Fatty acid esters Pyridinium derivatives Methyl esters Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Monocarboxylic acids and derivatives Carboximidamides Carboxamidines Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyridine - Beta amino acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Pyridinium - Heteroaromatic compound - Methyl ester - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Carboxylic acid amidine - Monocarboxylic acid or derivatives - Carboximidamide - Azacycle - Carboxylic acid derivative - Amidine - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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

관련 대상(인간)

F10 Tclin Coagulation factor X (16 Activities)

Discover Target: F10

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

TMPRSS2 Tchem Transmembrane protease serine 2 (0 Activities)

Discover Target: TMPRSS2

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

PRSS1 Tclin Trypsin-1 (1 Activities)

Discover Target: PRSS1

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

PRSS1 Tclin Trypsin I (2306 Activities)

Discover Target: PRSS1

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

KLKB1 Tclin Coagulation factor X and plasma kallikrein (30 Activities)

Discover Target: KLKB1

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

F2 Tclin Thrombin and coagulation factor X (145 Activities)

Discover Target: F2

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

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO
• 분자량: 446.500 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 446.195 Da
• Monoisotopic Mass: 446.195 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 671.000
• 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