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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2115341
CHEMBL2115341
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H21NO3

Additional synonyms for CHEMBL2115341 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)c3ccccc3
Standard InChI InChI=1S/C16H21NO3/c1-16(19,13-5-3-2-4-6-13)15(18)20-14-11-1 ...
Download InChI
Standard InChI Key JOWTXKLQSINMKI-HOCLYGCPSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2115341

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 1.53 3 49.77 BASE


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
12.16 8.74 1.22 -.14 1 20 0.85

Structural Alerts

There are 1 structural alerts for CHEMBL2115341. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JOWTXKLQSINMKI-HOCLYGCPSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2115341



BindingDB 50405717
Nikkaji J446.015D
PubChem 13773342

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