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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL311847
CHEMBL311847
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H31N5O5S2

Additional synonyms for CHEMBL311847 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)NCc ...
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Standard InChI InChI=1S/C29H31N5O5S2/c1-3-4-11-25-32-27(40-2)26(28(35)36)34 ...
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Standard InChI Key XWIOKNKXFLGGIQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL311847

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
593.7 593.1767 4.94 12 143.28 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 3 1 10 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.93 5.61 4.21 .09 4 41 0.2

Structural Alerts

There are 1 structural alerts for CHEMBL311847. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XWIOKNKXFLGGIQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL311847



PubChem 10393677
PubChem: Thomson Pharma 15409320
ZINC ZINC000026404369

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