REGRELOR DISODIUM

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 6MU6U599QZ

Structure
InChI Key MKQKPLQMNCXTJE-VEZQGTPESA-L
Smile 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

Action Mechanism of Action Reference
ANTAGONIST Purinergic receptor P2Y12 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 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Coronary Disease 2 D003327 ClinicalTrials
Cardiovascular Diseases 1 D002318 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL261244
EPA CompTox DTXSID30217947
FDA SRS 6MU6U599QZ
PubChem 11273178
CONTENTS