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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL501599
CHEMBL501599
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C38H46N2O17

Additional synonyms for CHEMBL501599 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(=O)CO)[C@ ...
Download SMILES
Standard InChI InChI=1S/C38H46N2O17/c1-53-23-10-12-24(13-11-23)55-36-34(50) ...
Download InChI
Standard InChI Key OTRZIYCZOYEUAW-ZSGSMGMISA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL501599

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
802.8 802.2796 -2.24 16 303.49 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
16 11 3 19 11 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.99 - 1.46 -2.28 3 57 0.07

Structural Alerts

There are 3 structural alerts for CHEMBL501599. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OTRZIYCZOYEUAW-ZSGSMGMISA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL501599



BindingDB 50274296
Nikkaji J3.480.572E
PubChem 25140736
PubChem: Thomson Pharma 56467857
ZINC ZINC000095536734

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