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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL503179
CHEMBL503179
Compound Name
ChEMBL Synonyms 2'-Des-Methyl Indomethacin
Max Phase 0
Trade Names
Molecular Formula C18H14ClNO4

Additional synonyms for CHEMBL503179 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2c(c1)c(CC(=O)O)cn2C(=O)c3ccc(Cl)cc3
Standard InChI InChI=1S/C18H14ClNO4/c1-24-14-6-7-16-15(9-14)12(8-17(21)22)1 ...
Download InChI
Standard InChI Key DHEMTWWLRLOBKI-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL503179

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
343.8 343.0611 3.62 4 68.53 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.26 - 4.05 1 3 24 0.79

Structural Alerts

There are no structural alerts for CHEMBL503179

Compound Cross References

ChemSpider ChemSpider:DHEMTWWLRLOBKI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL503179



BindingDB 50293598
Brenda 216101
ChEBI 71026
IBM Patent System CF5D0F5E17C81E758D42424285F79641
Nikkaji J388.059A
PDBe 511
PubChem 4711697
PubChem: Thomson Pharma 16668642
SureChEMBL SCHEMBL2694527
ZINC ZINC000004298622

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