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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL221326
CHEMBL221326
Compound Name DIQUAFOSOL
ChEMBL Synonyms INS-365 | Diquafosol | Diquafosol Tetrasodium
Max Phase 0
Trade Names
Molecular Formula C18H26N4O23P4

Additional synonyms for CHEMBL221326 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O ...
Download SMILES
Standard InChI InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(2 ...
Download InChI
Standard InChI Key NMLMACJWHPHKGR-NCOIDOBVSA-N

Molecule Features

CHEMBL221326 compound icon
Drug Type:Natural Product Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 12 structural alerts for CHEMBL221326. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL221326

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
790.3 789.9938 -5.44 14 432.79 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
23 10 3 27 10 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
.4 - -5.28 -11.78 0 49 0.07

Compound Cross References

ChemSpider ChemSpider:NMLMACJWHPHKGR-NCOIDOBVSA-N
Wikipedia Diquafosol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL221326



ACToR 59985-21-6
BindinDB 50205413
ChEBI 27791
FDA SRS 7828VC80FJ
Guide to Pharmacology 1736
Human Metabolome Database HMDB06796
IBM Patent System 5E1DEA66AB2AE28F144CB1869AC6D3F1
IBM Patents WO2010024870A1 WO2006017505A2 US20100113540 EP2121688A1 WO2008096093A1 WO2008096128A1 EP1981476A2 EP1954244A1 WO2007101068A2 US20080026991 EP1971572A1 US20100226943 US20050255144 EP1924570A1 EP1817034A1 EP2049079A2 WO2005110473A2 WO2008023157A1 US6984629 US20100144852 US20070116729 US20060030550 WO2010076553A1 WO2008099186A1 WO2007017669A1 US20100190734 WO2008137318A1 US20070202050 US20060110449 WO2010085572A1 WO2009019598A2 WO2009051670A2 US20090005722 WO2010147947A2 EP1924553A1 US20070043025 EP1981545A2 EP2214660A2 US20090238771 WO2009085879A2 EP2152266A1 WO2007068929A1 WO2007095041A2 US20090118243 US20070014797 US20070265247 WO2008017824A1 US20090221541 EP1986952A2 US20090169646 US20090182033 WO2006012508A2 US20070202055 US20100144610 WO2008096127A2 EP2245042A1 WO2007061200A1 WO2007095043A2 WO2008096094A1 EP1954295A1 EP1924570B1 WO2007022541A2 US20070203104 US20080311186 US20100056565 WO2007017670A1 WO2007061529A1 WO2009098453A1 WO2009085880A2 WO2008149110A1 WO2008096129A1 WO2010015792A1 WO2008012367A2 WO2008017827A2 EP1981475A2 US20060009415 EP1819329A2 WO2009098455A1 EP1781378A2 US20060062787 WO2009088119A1 EP1755672A2 US20100215779 US20100272791 WO2008149053A1 WO2006047427A1 US7790905 EP2235035A2 US20030186927 US7247623
KEGG Ligand C06198
Nikkaji J1.474.025B
PubChem 148197
PubChem: Thomson Pharma 14889181 14913780
SureChEMBL SCHEMBL561378

UniChem REST Service Call: https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/NMLMACJWHPHKGR-NCOIDOBVSA-N spacer
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