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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 DIQUAFOSOL TETRASODIUM | DIQUAFOSOL | INS-365 | INS365
Max Phase 3
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

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL221326

Molecule Features

CHEMBL221326 compound icon
Drug Type:Natural Product-derived 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

ClinicalTrials.gov DIQUAFOSOL
The Cochrane Collaboration DIQUAFOSOL

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

Structural Alerts

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

Compound Cross References

ChemSpider ChemSpider:NMLMACJWHPHKGR-NCOIDOBVSA-N
Wikipedia Diquafosol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL221326



ACToR 59985-21-6
BindingDB 50205413
Brenda 21667 44069
ChEBI 27791
DrugCentral 4900
EPA CompTox Dashboard DTXSID40208689
FDA SRS 7828VC80FJ
Guide to Pharmacology 1736
Human Metabolome Database HMDB0006796
IBM Patent System 5E1DEA66AB2AE28F144CB1869AC6D3F1
KEGG Ligand C06198
Metabolights MTBLC27791
Nikkaji J1.474.025B
PubChem 148197
PubChem: Thomson Pharma 14889181 14913780
SureChEMBL SCHEMBL561378
ZINC ZINC000008551963

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