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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL501696
CHEMBL501696
Compound Name APRATOXIN A
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C45H69N5O8S

Additional synonyms for CHEMBL501696 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)c ...
Download SMILES
Standard InChI InChI=1S/C45H69N5O8S/c1-13-27(3)38-43(55)50-20-14-15-35(50)4 ...
Download InChI
Standard InChI Key KXUJXPZXILTXDA-CKIYSKEDSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL501696

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
840.1 839.4867 6 6 183.45 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.79 4.8 3.79 3.79 1 59 0.32

Structural Alerts

There are 3 structural alerts for CHEMBL501696. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KXUJXPZXILTXDA-CKIYSKEDSA-N
Wikipedia Apratoxin_A

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL501696



Atlas apratoxin A
ChEBI 35212
EPA CompTox Dashboard DTXSID5040419
Metabolights MTBLC35212
Nikkaji J1.570.134J
PubChem 6326668
PubChem: Thomson Pharma 15784369
SureChEMBL SCHEMBL63138
ZINC ZINC000087515137

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