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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2323472
CHEMBL2323472
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H18ClNO4

Additional synonyms for CHEMBL2323472 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c3ccc(CCl)cc3
Standard InChI InChI=1S/C20H18ClNO4/c1-12-16(10-19(23)24)17-9-15(26-2)7-8-1 ...
Download InChI
Standard InChI Key RRESDMSNRHUMGC-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2323472

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
371.8 371.0924 4.01 5 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
3.97 - 3.73 .47 3 26 0.69

Structural Alerts

There are 7 structural alerts for CHEMBL2323472. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RRESDMSNRHUMGC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2323472



BindingDB 50427628
Brenda 216114
Nikkaji J3.133.968E
PubChem 71718049
SureChEMBL SCHEMBL14886867
ZINC ZINC000095581160

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