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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL36891
CHEMBL36891
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C30H27N3O5S

Additional synonyms for CHEMBL36891 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCSCc1ccc2c(c1)c3c4C(=O)NCc4c5c6ccccc6n7c5c3n2[C@H]8C[C@](O) ...
Download SMILES
Standard InChI InChI=1S/C30H27N3O5S/c1-4-39-14-15-9-10-19-17(11-15)23-24-18 ...
Download InChI
Standard InChI Key LYFDGRJCBMWOKJ-RIGQTMPJSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL36891

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
541.6 541.1671 4.91 4 94.72 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 1 8 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.95 - 6.01 6.01 5 39 0.31

Structural Alerts

There are 2 structural alerts for CHEMBL36891. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LYFDGRJCBMWOKJ-RIGQTMPJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL36891



PubChem 44284204
ZINC ZINC000029315956

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