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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1566956
CHEMBL1566956
Compound Name TROXIPIDE
ChEMBL Synonyms TROXIPIDE
Max Phase 0
Trade Names
Molecular Formula C15H22N2O4

Additional synonyms for CHEMBL1566956 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(cc(OC)c1OC)C(=O)NC2CCCNC2
Standard InChI InChI=1S/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18 ...
Download InChI
Standard InChI Key YSIITVVESCNIPR-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1566956

Molecule Features

CHEMBL1566956 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Peptic UlcerD010437HP:0004398Peptic ulcer0ATC
Gastroesophageal RefluxD005764EFO:0003948gastroesophageal reflux disease0ATC

Clinical Data

ClinicalTrials.gov TROXIPIDE
The Cochrane Collaboration TROXIPIDE

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 CHEMBL1566956. 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
CHEMBL4630 Serine/threonine-protein kinase Chk1 Homo sapiens 1.000
CHEMBL2695 Focal adhesion kinase 1 Homo sapiens 0.998
CHEMBL286 Renin Homo sapiens 0.606

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4630 Serine/threonine-protein kinase Chk1 Homo sapiens 1.000
CHEMBL2695 Focal adhesion kinase 1 Homo sapiens 0.963
CHEMBL2527 Serine/threonine-protein kinase Chk2 Homo sapiens 0.606
CHEMBL286 Renin Homo sapiens 0.330
CHEMBL4896 PDZ-binding kinase Homo sapiens 0.214

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
294.4 294.158 1.19 5 68.82 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.66 9.32 1.71 -.13 1 21 0.85

Structural Alerts

There are no structural alerts for CHEMBL1566956

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A02 - DRUGS FOR ACID RELATED DISORDERS
A02B - DRUGS FOR PEPTIC ULCER AND GASTRO-OESOPHAGEAL REFLUX DISEASE (GORD)
A02BX - Other drugs for peptic ulcer and gastro-oesophageal reflux disease (GORD)
A02BX11 - troxipide

ChemSpider ChemSpider:YSIITVVESCNIPR-UHFFFAOYSA-N
PubChem SID: 144206934 SID: 170465889 SID: 26719893
Wikipedia Troxipide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1566956



ACToR 30751-05-4
ChEBI 32271
DrugCentral 2779
eMolecules 1989390
EPA CompTox Dashboard DTXSID2023725
IBM Patent System E0B7683CCC82B101AD1715D8CD148848
LINCS LSM-5125
MolPort MolPort-004-314-046
NIH Clinical Collection SAM001246756
Nikkaji J22.622J
PubChem 5597
PubChem: Drugs of the Future 12013969
PubChem: Thomson Pharma 14849297
Selleck troxipide
SureChEMBL SCHEMBL400623

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