ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL517199
CHEMBL517199
Compound Name XIPAMIDE
ChEMBL Synonyms DIUREXAN | XIPAMIDE | MJF 10,938 | BE-1293
Max Phase 4 (Approved)
Trade Names DIUREXAN
Molecular Formula C15H15ClN2O4S

Additional synonyms for CHEMBL517199 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cccc(C)c1NC(=O)c2cc(c(Cl)cc2O)S(=O)(=O)N
Standard InChI InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13( ...
Download InChI
Standard InChI Key MTZBBNMLMNBNJL-UHFFFAOYSA-N

Sources

  • British National Formulary
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL517199

Molecule Features

CHEMBL517199 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease4ATC

Clinical Data

ClinicalTrials.gov XIPAMIDE
The Cochrane Collaboration XIPAMIDE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL517199. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 1.000
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.999
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.997
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.997
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.982
CHEMBL5337 Carbonic anhydrase Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast) 0.783
CHEMBL3912 Carbonic anhydrase XIII Homo sapiens 0.740
CHEMBL2568 Liver glycogen phosphorylase Homo sapiens 0.693
CHEMBL258 Tyrosine-protein kinase LCK Homo sapiens 0.586
CHEMBL4303 Heat shock protein HSP 90-beta Homo sapiens 0.408
CHEMBL244 Coagulation factor X Homo sapiens 0.359
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.275
CHEMBL281 Carbonic anhydrase IV Bos taurus 0.266
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.229



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 1.000
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.998
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.998
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.998
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.978
CHEMBL3864 Protein-tyrosine phosphatase 2C Homo sapiens 0.963
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.952
CHEMBL3912 Carbonic anhydrase XIII Homo sapiens 0.796
CHEMBL258 Tyrosine-protein kinase LCK Homo sapiens 0.734
CHEMBL2568 Liver glycogen phosphorylase Homo sapiens 0.686
CHEMBL5337 Carbonic anhydrase Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast) 0.629
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.291
CHEMBL4303 Heat shock protein HSP 90-beta Homo sapiens 0.284
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.212

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
354.8 354.0441 2.56 3 109.49 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.09 - 2.19 .14 2 23 0.79

Structural Alerts

There are no structural alerts for CHEMBL517199

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C03 - DIURETICS
C03B - LOW-CEILING DIURETICS, EXCL. THIAZIDES
C03BA - Sulfonamides, plain
C03BA10 - xipamide

ChemSpider ChemSpider:MTZBBNMLMNBNJL-UHFFFAOYSA-N
PubChem SID: 144206528 SID: 170466623
Wikipedia Xipamide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL517199



ACToR 135274-05-4 14293-44-8
ChEBI 135499
DrugCentral 2853
eMolecules 36759662
EPA CompTox Dashboard DTXSID5023744
FDA SRS 4S9EY0NUEC
Guide to Pharmacology 7900
IBM Patent System 827DCF0A6F4F0C8D5591ECE9005B8C25
MolPort MolPort-006-120-958
Nikkaji J8.494H
PubChem 26618
PubChem: Thomson Pharma 14803127
SureChEMBL SCHEMBL43532
ZINC ZINC000000538538

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