REGRELOR DISODIUM

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Synonyms
Status
Molecule Category Salt-form
UNII 6MU6U599QZ
EPA CompTox DTXSID30217947

Structure

InChI Key MKQKPLQMNCXTJE-VEZQGTPESA-L
Smiles CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21.[Na+].[Na+]
InChI
InChI=1S/C22H25N6O8P.2Na/c1-2-23-22(29)27-19-16-20(25-11-24-19)28(12-26-16)21-18-17(14(34-21)10-33-37(30,31)32)35-15(36-18)9-8-13-6-4-3-5-7-13;;/h3-9,11-12,14-15,17-18,21H,2,10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29);;/q;2*+1/p-2/b9-8+;;/t14-,15+,17-,18-,21-;;/m1../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23N6Na2O8P
Molecular Weight 576.41
AlogP 1.8
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 179.18
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 37.0

Pharmacology

Mechanism of Action Action Reference
Purinergic receptor P2Y12 antagonist ANTAGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Purine receptor
- 16 - - -

Target Conservation

Protein: Purinergic receptor P2Y12
Description: P2Y purinoceptor 12
Organism : Homo sapiens
Q9H244 ENSG00000169313

Cross References

Resources Reference
ChEMBL CHEMBL261244
FDA SRS 6MU6U599QZ
PubChem 11273178
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