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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL240055
CHEMBL240055
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H38ClF2N3O4S

Additional synonyms for CHEMBL240055 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1cc(F)cc(c1)[C@@H]2CCC[C@@H](N2S(=O)(=O)c3ccc(Cl)cc3)C4(CC ...
Download SMILES
Standard InChI InChI=1S/C31H38ClF2N3O4S/c32-23-7-9-27(10-8-23)42(39,40)37-2 ...
Download InChI
Standard InChI Key HFCBNESMBVZUHP-URLMMPGGSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL240055

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
622.2 621.224 6.52 6 70.16 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 2 7 0 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.44 7.09 5.42 2 42 0.37

Structural Alerts

There are 2 structural alerts for CHEMBL240055. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HFCBNESMBVZUHP-URLMMPGGSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL240055



BindingDB 50220297
IBM Patent System BBFB778E0A7B1B7F91F70E062AEE58B4
PubChem 11354073
PubChem: Thomson Pharma 16445760
SureChEMBL SCHEMBL8258768
ZINC ZINC000028827222

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