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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL158050
CHEMBL158050
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H38N2O7S

Additional synonyms for CHEMBL158050 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C ...
Download SMILES
Standard InChI InChI=1S/C28H38N2O7S/c1-19(2)16-30(38(33,34)22-11-9-20(3)10- ...
Download InChI
Standard InChI Key SMRBDAAALPUZDJ-UIPNDDLNSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL158050

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
546.7 546.24 3.1 11 114.4 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 1 9 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.42 - 4.3 4.3 2 38 0.45

Structural Alerts

There are 4 structural alerts for CHEMBL158050. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SMRBDAAALPUZDJ-UIPNDDLNSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL158050



BindingDB 9277
IBM Patent System 078A2394B9FE4EC1CFE3502E25D01BB5
PubChem 472701
SureChEMBL SCHEMBL12157061
ZINC ZINC000014946404

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