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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL76870
CHEMBL76870
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H29N3O5S2

Additional synonyms for CHEMBL76870 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCc1nc(SC)c(C(=O)O)n1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4c ...
Download SMILES
Standard InChI InChI=1S/C29H29N3O5S2/c1-3-4-14-25-30-28(38-2)26(29(34)35)32 ...
Download InChI
Standard InChI Key LXJGGUCREHVQTE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL76870

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
563.7 563.1549 6.23 11 152.04 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 2 8 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.93 5.61 6.03 1.91 4 39 0.21

Structural Alerts

There are 1 structural alerts for CHEMBL76870. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LXJGGUCREHVQTE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL76870



PubChem 10347863
PubChem: Thomson Pharma 15359364
ZINC ZINC000026402173

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