ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL291695
CHEMBL291695
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H34N2O4S

Additional synonyms for CHEMBL291695 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCO[C@@H]1CC[C@@](CS)(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc3ccc ...
Download SMILES
Standard InChI InChI=1S/C26H34N2O4S/c1-3-32-22-13-15-26(18-33,16-14-22)25(3 ...
Download InChI
Standard InChI Key XXHMBXNVVGDXGP-JCYRPKCISA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL291695

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
470.6 470.2239 3.98 10 115.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.34 1.25 3.81 3.81 2 33 0.45

Structural Alerts

There are 8 structural alerts for CHEMBL291695. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XXHMBXNVVGDXGP-JCYRPKCISA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL291695



BindingDB 50073906
IBM Patent System F450CD062BB90D776A820F8145540D9F
SureChEMBL SCHEMBL7971594
ZINC ZINC000100821466

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