DENUFOSOL

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Synonyms
Status
Molecule Category Free-form
UNII 5PC250KSSH
EPA CompTox DTXSID50870235

Structure

InChI Key FPNPSEMJLALQSA-MIYUEGBISA-N
Smiles Nc1ccn([C@H]2C[C@H](O)[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)O2)c(=O)n1
InChI
InChI=1S/C18H27N5O21P4/c19-11-1-3-22(17(28)20-11)13-5-8(24)9(40-13)6-38-45(30,31)42-47(34,35)44-48(36,37)43-46(32,33)39-7-10-14(26)15(27)16(41-10)23-4-2-12(25)21-18(23)29/h1-4,8-10,13-16,24,26-27H,5-7H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H2,19,20,28)(H,21,25,29)/t8-,9+,10+,13+,14+,15+,16+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H27N5O21P4
Molecular Weight 773.32
AlogP -2.87
Hydrogen Bond Acceptor 21.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 14.0
Polar Surface Area 390.27
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 48.0

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
140-950 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
140-950 - - - -

Related Entries

Cross References

Resources Reference
CAS NUMBER 211448-85-0
ChEMBL CHEMBL507282
DrugBank DB04983
FDA SRS 5PC250KSSH
Guide to Pharmacology 1737
PubChem 9875516
ZINC ZINC000085540154
CONTENTS