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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1173355
CHEMBL1173355
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H21NO3

Additional synonyms for CHEMBL1173355 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)[C@]2(O)OCC(C)(C)N[C@H]2C
Standard InChI InChI=1S/C14H21NO3/c1-10-14(16,18-9-13(2,3)15-10)11-5-7-12(1 ...
Download InChI
Standard InChI Key QAPDCFXYLMIQOK-IINYFYTJSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1173355

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
251.3 251.1521 1.64 2 50.72 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.24 7.84 2.75 2.14 1 18 0.84

Structural Alerts

There are no structural alerts for CHEMBL1173355

Compound Cross References

ChemSpider ChemSpider:QAPDCFXYLMIQOK-IINYFYTJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1173355



BindingDB 50322521
PubChem 46837782
PubChem: Thomson Pharma 99221043
SureChEMBL SCHEMBL15007923
ZINC ZINC000070672974

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