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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL249052
CHEMBL249052
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C45H57N3O9

Additional synonyms for CHEMBL249052 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](OC(=O)[C@H]( ...
Download SMILES
Standard InChI InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11- ...
Download InChI
Standard InChI Key GYSCAQFHASJXRS-FFCOJMSVSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL249052

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
784 783.4095 4.91 9 139.83 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 0 1 12 0 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.18 5.18 3 57 0.22

Structural Alerts

There are 3 structural alerts for CHEMBL249052. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GYSCAQFHASJXRS-FFCOJMSVSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL249052



ChEBI 3000
EPA CompTox Dashboard DTXSID00891834
FDA SRS 26S048LS2R
IBM Patent System 00E7332DEEFE747B3F9C019848703FBB
Metabolights MTBLC3000
MolPort MolPort-005-944-234
Nikkaji J21.174E
PubChem 3007984
SureChEMBL SCHEMBL29355
ZINC ZINC000087496145

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