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Betrixaban (hydrochloride)

CAT: 0804-HY-10268BSize: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-10268BSize:1 Each
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Description
Betrixaban (PRT054021) hydrochloride is a highly potent, selective, and orally efficacious factor Xa (fXa) inhibitor with an IC50 of 1.5 nM. Betrixaban hydrochloride shows antithrombotic effect[1][3].
CAS Number
2099719-47-6
Product Name Alternative
PRT054021 (hydrochloride)
UNSPSC
12352005
Target
Factor Xa
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Neuroscience-Neuromodulation
Field of Research
Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/betrixaban-hydrochloride.html
Solubility
10 mM in DMSO
Smiles
N=C(N(C)C)C(C=C1)=CC=C1C(NC2=CC=C(OC)C=C2C(NC(C=C3)=NC=C3Cl)=O)=O.Cl
Molecular Formula
C23H23Cl2N5O3
Molecular Weight
488.37
References & Citations
[1]Zhang P, et al. Discovery of Betrixaban (PRT054021), N- (5-chloropyridin-2-yl) -2- (4- (N, N-dimethylcarbamimidoyl) benzamido) -5-methoxybenzamide, a highly potent, selective, and orally efficacious factor Xa inhibitor. Bioorg Med Chem Lett. 2009 Apr 15;19 (8) :21|[2]Lu G, et al. A specific antidote for reversal of anticoagulation by direct and indirect inhibitors of coagulation factor Xa. Nat Med. 2013 Apr;19 (4) :446-51.|[3]Chan NC, et al. Profile of betrixaban and its potential in the prevention and treatment of venous thromboembolism. Vasc Health Risk Manag. 2015 Jun 26;11:343-51.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Launched

Chemical Information

Betrixaban hydrochloride
CAS Number2099719-47-6
PubChem CID16717958
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;hydrochloride
Molecular FormulaC23H23Cl2N5O3
Molecular Weight488.4
Topological Polar Surface Area107
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity668
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.Cl
InChI
InChI=1S/C23H22ClN5O3.ClH/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);1H
InChIKey
ZLQLCRUMXURJFC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Betrixaban hydrochloride
CAS: 2099719-47-6
CID: 16717958
Formula: C23H23Cl2N5O3
MW: 488.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass487.1177950
Monoisotopic Mass487.1177950
Topological Polar Surface Area107 Ų
Heavy Atom Count33
Formal Charge0
Complexity668
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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