DIQUAFOSOL

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Synonyms
Status
Molecule Category Free-form
UNII 7828VC80FJ
EPA CompTox DTXSID40208689

Structure

InChI Key NMLMACJWHPHKGR-NCOIDOBVSA-N
Smiles 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
InChI
InChI=1S/C18H26N4O23P4/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)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H26N4O23P4
Molecular Weight 790.31
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

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
60-572 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
60-572 - - - -

Cross References

Resources Reference
ChEBI 27791
ChEMBL CHEMBL221326
DrugBank DB15919
DrugCentral 4900
FDA SRS 7828VC80FJ
Human Metabolome Database HMDB0006796
Guide to Pharmacology 1736
KEGG C06198
PubChem 148197
SureChEMBL SCHEMBL561378
ZINC ZINC000008551963
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