Regrelor disodiumProduct ingredient for Regrelor

Name
Regrelor disodium
Drug Entry
Regrelor
Accession Number
DBSALT002608
Structure
Thumb
Synonyms
Not Available
External IDs
INS-50589 / INS50589
UNII
6MU6U599QZ
CAS Number
676251-22-2
Weight
Average: 576.413
Monoisotopic: 576.11103728
Chemical Formula
C22H23N6Na2O8P
InChI Key
MKQKPLQMNCXTJE-VEZQGTPESA-L
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
IUPAC Name
disodium [(2S,3aR,4R,6R,6aR)-6-{6-[(ethylcarbamoyl)amino]-9H-purin-9-yl}-2-(2-phenylethenyl)-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methyl phosphate
SMILES
[Na+].[Na+].[H][C@]12O[C@@H](O[C@@]1([H])[C@@H](O[C@@H]2COP([O-])([O-])=O)N1C=NC2=C1N=CN=C2NC(=O)NCC)\C=C\C1=CC=CC=C1
External Links
ChemSpider
9448186
ChEMBL
CHEMBL261244
Predicted Properties
PropertyValueSource
Water Solubility0.705 mg/mLALOGPS
logP1.43ALOGPS
logP0.65ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)1.18ChemAxon
pKa (Strongest Basic)2.23ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area184.84 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity127.51 m3·mol-1ChemAxon
Polarizability51.69 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon