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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1980466
CHEMBL1980466
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H43NO

Additional synonyms for CHEMBL1980466 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@ ...
Download SMILES
Standard InChI InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22- ...
Download InChI
Standard InChI Key JVKYZPBMZPJNAJ-OQFNDJACSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1980466

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
397.7 397.3345 5.66 0 23.47 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 11.58 7.28 4.21 0 29 0.53

Structural Alerts

There are 1 structural alerts for CHEMBL1980466. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JVKYZPBMZPJNAJ-OQFNDJACSA-N
PubChem SID: 117390

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1980466



ACToR 80-78-4
ChEBI 28374
eMolecules 30512484
FDA SRS W7801OHM8B
Human Metabolome Database HMDB0003236
IBM Patent System 29246026F30AAD3C5A41BDEEFF229069
KEGG Ligand C06543
LipidMaps LMST01150007
Metabolights MTBLC28374
Nikkaji J4.255B
PubChem 65727
PubChem: Thomson Pharma 16113241
SureChEMBL SCHEMBL336752
ZINC ZINC000008220551

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