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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2179472
CHEMBL2179472
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H32O7S

Additional synonyms for CHEMBL2179472 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(OCCCS(=O)(=O)C)cc(C)c1c2cccc(COc3ccc4[C@@H](CC(=O)O)CO ...
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Standard InChI InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2 ...
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Standard InChI Key BZCALJIHZVNMGJ-QHCPKHFHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2179472

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
524.6 524.1869 5.09 11 107.51 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 2 7 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.36 - 4.4 1.44 3 37 0.35

Structural Alerts

There are 1 structural alerts for CHEMBL2179472. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BZCALJIHZVNMGJ-QHCPKHFHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2179472



BindingDB 50400237
PubChem 71457285
SureChEMBL SCHEMBL16448793
ZINC ZINC000095553218

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