DIQUAFOSOL TETRASODIUM

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: X8T9SBH9LL

Structure
InChI Key OWTGMPPCCUSXIP-FNXFGIETSA-J
Smile O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C18H26N4O23P4.4Na/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30;;;;/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30);;;;/q;4*+1/p-4/t7-,8-,11-,12-,13-,14-,15-,16-;;;;/m1..../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H22N4Na4O23P4
Molecular Weight 878.24
AlogP -4.19
Hydrogen Bond Acceptor 21.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 14.0
Polar Surface Area 404.45
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 49.0

Pharmacology

Action Mechanism of Action Reference
AGONIST Purinergic receptor P2Y1 agonist Other
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
100-1310 - - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Dry Eye Syndromes 3 D015352 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1767408
FDA SRS X8T9SBH9LL
PubChem 148196
SureChEMBL SCHEMBL1651092
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