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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL508955
CHEMBL508955
Compound Name AKUAMMICINE
ChEMBL Synonyms Akuammicine
Max Phase 0
Trade Names
Molecular Formula C20H22N2O2

Additional synonyms for CHEMBL508955 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)C1=C2Nc3ccccc3[C@@]24CCN5C\C(=C\C)\[C@@H]1C[C@@H]45
Standard InChI InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21 ...
Download InChI
Standard InChI Key AGZMFTKKLPHOMT-DUJTVWLASA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL508955

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
322.4 322.1681 2.83 1 41.57 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.97 1.99 1.42 1 24 0.64

Structural Alerts

There are 2 structural alerts for CHEMBL508955. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AGZMFTKKLPHOMT-DUJTVWLASA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL508955



ChEBI 70499
FDA SRS RG055O00BG
KEGG Ligand C09025
Metabolights MTBLC70499
PubChem 10314057
PubChem: Thomson Pharma 15322988 16195855
SureChEMBL SCHEMBL2685206
ZINC ZINC000053186843

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