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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL122552
CHEMBL122552
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H33N5O4S2

Additional synonyms for CHEMBL122552 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCc1ncc(\C=C\2/N(Cc3csc(C)n3)C(=O)N(CCSC)C2=O)n1Cc4ccc(cc4 ...
Download SMILES
Standard InChI InChI=1S/C28H33N5O4S2/c1-5-6-7-25-29-15-23(32(25)16-20-8-10- ...
Download InChI
Standard InChI Key JPIRWNDZNKNZNB-OYKKKHCWSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL122552

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
567.7 567.1974 3.94 13 151.16 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 0 1 9 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.56 1.94 1.94 3 39 0.17

Structural Alerts

There are 4 structural alerts for CHEMBL122552. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JPIRWNDZNKNZNB-OYKKKHCWSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL122552



PubChem 10460611
PubChem: Thomson Pharma 15482481
ZINC ZINC000027202233

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