ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL504066
CHEMBL504066
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H31FN2O11S

Additional synonyms for CHEMBL504066 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CS(=O)(=O)NCC#CN1[C@@H]([C@@H](CC[C@H](O)c2ccc(F)cc2)C1=O)c3 ...
Download SMILES
Standard InChI InChI=1S/C28H31FN2O11S/c1-43(39,40)30-13-2-14-31-21(19(26(31 ...
Download InChI
Standard InChI Key NXKQCLGJGYHISK-LGVKIFKBSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL504066

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
622.6 622.1633 -0.38 10 203.16 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 6 2 13 6 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.78 - -.87 -4.68 2 43 0.15

Structural Alerts

There are 7 structural alerts for CHEMBL504066. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NXKQCLGJGYHISK-LGVKIFKBSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL504066



BindingDB 50258479
PubChem 44574013
ZINC ZINC000049898306

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