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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL52252
CHEMBL52252
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H27NO3S

Additional synonyms for CHEMBL52252 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cccc(C(=O)NC2(CCSCC2)C(=O)c3cc(C)cc(C)c3)c1C
Standard InChI InChI=1S/C23H27NO3S/c1-15-12-16(2)14-18(13-15)21(25)23(8-10- ...
Download InChI
Standard InChI Key KDJYQHKQLPMHPG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL52252

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
397.5 397.1712 4.39 5 80.7 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.92 - 4.81 4.81 2 28 0.76

Structural Alerts

There are 1 structural alerts for CHEMBL52252. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KDJYQHKQLPMHPG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL52252



BindingDB 50128304
Nikkaji J2.007.284I
PubChem 44298540
SureChEMBL SCHEMBL12023751
ZINC ZINC000013490030

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