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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL335712
CHEMBL335712
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H21NO3

Additional synonyms for CHEMBL335712 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CO[C@@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@@]23C1
Standard InChI InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18 ...
Download InChI
Standard InChI Key ALSKYCOJJPXPFS-CZUORRHYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL335712

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
275.4 275.1521 1.81 1 38.77 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.3 -.52 -.77 0 20 0.54

Structural Alerts

There are 2 structural alerts for CHEMBL335712. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ALSKYCOJJPXPFS-CZUORRHYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL335712



BindingDB 50061562
PubChem 44354684
ZINC ZINC000053022008

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