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Selatogrel

CAT: 0013-GTR19209317-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209317-02Size:5 mg
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Description
Selatogrel (ACT-246475) is a potent and selective P2Y12 receptor antagonist used to study acute myocardial infarction. It demonstrates robust antiplatelet and antithrombotic effects in both in vitro assays and in vivo animal models of thrombosis.
CAS Number
1159500-34-1
Product Name Alternative
ACT246475, ACT-246475, Etoloxamina, Etoloxaminum, Selatogrel
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Purity
98.43% (May vary between batches)
Smiles
C (N[C@H] (C (=O) N1CCN (C (OCCCC) =O) CC1) CP (=O) (O) O) (=O) C2=CC (=NC (=N2) C3=CC=CC=C3) N4C[C@@H] (OC) CC4
Molecular Formula
C28H39N6O8P
Molecular Weight
618.62
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Selatogrel

Selatogrel is under investigation in clinical trial NCT03814200 (A Study to Investigate the Effect of Rifampicin on the Uptake and Breakdown of ACT-246475 in Healthy Subjects).

CAS Number1159500-34-1
PubChem CID59534142
IUPAC Name[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid
Molecular FormulaC28H39N6O8P
Molecular Weight618.6
XLogP0.6
Topological Polar Surface Area175
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Heavy Atom Count43
Formal Charge0
Complexity986
SMILES
CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CP(=O)(O)O)NC(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)N4CC[C@@H](C4)OC
InChI
InChI=1S/C28H39N6O8P/c1-3-4-16-42-28(37)33-14-12-32(13-15-33)27(36)23(19-43(38,39)40)30-26(35)22-17-24(34-11-10-21(18-34)41-2)31-25(29-22)20-8-6-5-7-9-20/h5-9,17,21,23H,3-4,10-16,18-19H2,1-2H3,(H,30,35)(H2,38,39,40)/t21-,23-/m0/s1
InChIKey
FYXHWMQPCJOJCH-GMAHTHKFSA-N
Chemical Structure
2D Structure
2D structure of Selatogrel
CAS: 1159500-34-1
CID: 59534142
Formula: C28H39N6O8P
MW: 618.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight618.6
XLogP30.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass618.25669922
Monoisotopic Mass618.25669922
Topological Polar Surface Area175 Ų
Heavy Atom Count43
Formal Charge0
Complexity986
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5813903Selatogrel

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