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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL300629
CHEMBL300629
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H27NO5S

Additional synonyms for CHEMBL300629 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCc1cc(Oc2ccccc2)ccc1OCCCOc3ccc(cc3)C4SC(=O)NC4=O
Standard InChI InChI=1S/C27H27NO5S/c1-2-7-20-18-23(33-22-8-4-3-5-9-22)14-15 ...
Download InChI
Standard InChI Key LOLZZGVVIXBCSY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL300629

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
477.6 477.161 6.3 11 73.86 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.1 - 7.16 5.92 3 34 0.33

Structural Alerts

There are 3 structural alerts for CHEMBL300629. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LOLZZGVVIXBCSY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL300629



Nikkaji J2.028.386F
PubChem 9826325
PubChem: Drugs of the Future 22395208
PubChem: Thomson Pharma 14785504
SureChEMBL SCHEMBL5208697

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