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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL239629
CHEMBL239629
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H32ClF2N3O5S

Additional synonyms for CHEMBL239629 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCN1CCN(CC1)C(=O)OC2(CC2)[C@H]3CCC[C@H](N3S(=O)(=O)c4ccc(Cl ...
Download SMILES
Standard InChI InChI=1S/C27H32ClF2N3O5S/c28-20-4-6-23(7-5-20)39(36,37)33-24 ...
Download InChI
Standard InChI Key KKKLWLSGVSXCDO-LOSJGSFVSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL239629

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
584.1 583.1719 4.18 7 90.39 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 1 8 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.44 4.82 4.8 2 39 0.53

Structural Alerts

There are 2 structural alerts for CHEMBL239629. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KKKLWLSGVSXCDO-LOSJGSFVSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL239629



BindingDB 50220270
IBM Patent System 795F3DF244672FED07DB035A736699BD
PubChem 11851431
PubChem: Thomson Pharma 17164197
SureChEMBL SCHEMBL8258886
ZINC ZINC000028827203

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