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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL242157
CHEMBL242157
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H32BrNO5

Additional synonyms for CHEMBL242157 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(CCc1ccc(Br)cc1)C(=O)Cc2ccc(OCCCCOc3ccc(CC(=O)O)cc3)cc2
Standard InChI InChI=1S/C29H32BrNO5/c1-31(17-16-22-4-10-25(30)11-5-22)28(32 ...
Download InChI
Standard InChI Key LJDZGTWVLZQELD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL242157

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
554.5 553.1464 5.56 14 76.07 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 2 6 1 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.45 - 5.37 2.47 3 36 0.26

Structural Alerts

There are 4 structural alerts for CHEMBL242157. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LJDZGTWVLZQELD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL242157



PubChem 17752870
PubChem: Thomson Pharma 29206549
ZINC ZINC000028712399

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