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Atopaxar (hydrochloride)

CAT: 0804-HY-18200ASize: 1 EachDry Ice: NoHazardous: No
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Description
Atopaxar hydrochloride (E5555 hydrochloride) is the hydrochloride salt form of Atopaxar. Atopaxar hydrochloride is an orally active, selective and reversible antagonist for thrombin receptor protease-activated receptor-1 (PAR-1). Atopaxar hydrochloride is the inhibitor for Janus kinase 1 (JAK1) and JAK2, which inhibits the JAK-STAT with EC50 of 5.90 μM in A549. Atopaxar hydrochloride inhibits the cell viability of A549 (IC50=7.02 μM), arrests the cell cycle at G1 phase and induces apoptosis. Atopaxar hydrochloride exhibits antiplatelet and antitumor activities. Atopaxar hydrochloride can be used for the research of atherothrombotic disease[1][2][3].
CAS Number
474544-83-7
Product Name Alternative
E5555 (hydrochloride) ; ER-172594-00 (hydrochloride)
UNSPSC
12352005
Target
Apoptosis; JAK; Protease Activated Receptor (PAR)
Type
Reference compound
Related Pathways
Apoptosis; Epigenetics; GPCR/G Protein; JAK/STAT Signaling; Protein Tyrosine Kinase/RTK; Stem Cell/Wnt
Applications
Cancer-Kinase/protease
Field of Research
Cancer; Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/atopaxar-hydrochloride.html
Smiles
COC1=C(N2CCOCC2)C=C(C(CN(CC3=C4C(F)=C(OCC)C(OCC)=C3)C4=N)=O)C=C1C(C)(C)C.Cl
Molecular Formula
C29H39ClFN3O5
Molecular Weight
564.09
References & Citations
[1]Motoji Kogushi, et al. The novel and orally active thrombin receptor antagonist E5555 (Atopaxar) inhibits arterial thrombosis without affecting bleeding time in guinea pigs. Eur J Pharmacol. 2011 Apr 25;657 (1-3) :131-7.|[2]Chris Dockendorff, et al. Discovery of 1,3-Diaminobenzenes as Selective Inhibitors of Platelet Activation at the PAR1 Receptor. ACS Med Chem Lett. 2012 Mar 8; 3 (3) : 232–237.|[3]Sun J, et al., Discovery and evaluation of Atopaxar hydrobromide, a novel JAK1 and JAK2 inhibitor, selectively induces apoptosis of cancer cells with constitutively activated STAT3. Invest New Drugs. 2020 Aug;38 (4) :1003-1011.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Phase 2
Isoform
PAR1

Chemical Information

Atopaxar Hydrochloride

See also: Atopaxar (has active moiety).

CAS Number474544-83-7
PubChem CID67136661
IUPAC Name1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrochloride
Molecular FormulaC29H39ClFN3O5
Molecular Weight564.1
Topological Polar Surface Area84.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count39
Formal Charge0
Complexity817
SMILES
CCOC1=C(C(=C2C(=C1)CN(C2=N)CC(=O)C3=CC(=C(C(=C3)N4CCOCC4)OC)C(C)(C)C)F)OCC.Cl
InChI
InChI=1S/C29H38FN3O5.ClH/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32;/h13-15,31H,7-12,16-17H2,1-6H3;1H
InChIKey
DUUYZYAKJMJYJV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Atopaxar Hydrochloride
CAS: 474544-83-7
CID: 67136661
Formula: C29H39ClFN3O5
MW: 564.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight564.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass563.2562272
Monoisotopic Mass563.2562272
Topological Polar Surface Area84.3 Ų
Heavy Atom Count39
Formal Charge0
Complexity817
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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GTR19202602-01Atopaxar hydrochloride
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BUP00228Atopaxar Hydrobromide

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