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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL337995
CHEMBL337995
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H25Cl2NO4S

Additional synonyms for CHEMBL337995 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(CCCCOc2ccc(CSc3c(Cl)cccc3Cl)nc2\C=C\C(=O)O)cc1
Standard InChI InChI=1S/C26H25Cl2NO4S/c1-32-20-11-8-18(9-12-20)5-2-3-16-33- ...
Download InChI
Standard InChI Key CNCBHMFRNJAUKC-FYWRMAATSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL337995

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
518.5 517.0881 7.66 12 93.95 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 2 5 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.56 3.38 7.95 4.27 3 34 0.15

Structural Alerts

There are 4 structural alerts for CHEMBL337995. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CNCBHMFRNJAUKC-FYWRMAATSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL337995



BindingDB 50053351
Nikkaji J771.982E
PubChem 9958441
PubChem: Thomson Pharma 15580990
SureChEMBL SCHEMBL7019094
ZINC ZINC000001538553

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