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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL76799
CHEMBL76799
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H37N5O6S2

Additional synonyms for CHEMBL76799 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCc1nc(SC)c(C(=O)NCC(=O)OC)n1Cc2ccc(cc2)c3ccccc3S(=O)(=O)N ...
Download SMILES
Standard InChI InChI=1S/C29H37N5O6S2/c1-5-7-12-24-32-28(41-4)26(27(36)31-18 ...
Download InChI
Standard InChI Key OPKBKIRJNSQTDY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL76799

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
615.8 615.2185 3.96 14 148.49 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 3 1 11 3 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.02 3.35 3.54 1.61 3 42 0.18

Structural Alerts

There are 3 structural alerts for CHEMBL76799. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OPKBKIRJNSQTDY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL76799



PubChem 10483924
PubChem: Thomson Pharma 15507831
ZINC ZINC000026404531

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