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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL131561
CHEMBL131561
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H31FO3S

Additional synonyms for CHEMBL131561 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)c1cc(C(C)C)c(OCCCF)c(c1)c2ccsc2\C=C\C(=C\C(=O)O)\C
Standard InChI InChI=1S/C25H31FO3S/c1-16(2)19-14-21(17(3)4)25(29-11-6-10-26 ...
Download InChI
Standard InChI Key APFANXIWFMCXJQ-OZOLYBCPSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL131561

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
430.6 430.1978 7.44 10 46.53 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.62 - 6.19 3.45 2 30 0.24

Structural Alerts

There are 6 structural alerts for CHEMBL131561. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:APFANXIWFMCXJQ-OZOLYBCPSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL131561



BindingDB 50133127
PubChem 10938920
PubChem: Thomson Pharma 15991391
ZINC ZINC000013527138

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