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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL94496
CHEMBL94496
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C30H33NO5S

Additional synonyms for CHEMBL94496 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCc1cc(Oc2ccc(cc2)C(C)C)ccc1OCCCOc3cccc(c3)C4SC(=O)NC4=O
Standard InChI InChI=1S/C30H33NO5S/c1-4-7-22-18-26(36-24-12-10-21(11-13-24) ...
Download InChI
Standard InChI Key WHRFBVLXQHYSAS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL94496

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
519.7 519.2079 7.43 12 73.86 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.97 - 8.14 6.8 3 37 0.25

Structural Alerts

There are 3 structural alerts for CHEMBL94496. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WHRFBVLXQHYSAS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL94496



Nikkaji J2.028.382C
PubChem 22459117
SureChEMBL SCHEMBL5206991

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