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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL70565
CHEMBL70565
Compound Name
ChEMBL Synonyms SPD-128907
Max Phase 0
Trade Names
Molecular Formula C14H19NO3

Additional synonyms for CHEMBL70565 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN1CCO[C@H]2[C@H]1COc3ccc(O)cc23
Standard InChI InChI=1S/C14H19NO3/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(11) ...
Download InChI
Standard InChI Key YOILXOMTHPUMRG-TZMCWYRMSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL70565

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
249.3 249.1365 1.94 2 41.93 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
10.21 6.83 2.3 2.19 1 18 0.87

Structural Alerts

There are no structural alerts for CHEMBL70565

Compound Cross References

ChemSpider ChemSpider:YOILXOMTHPUMRG-TZMCWYRMSA-N
PubChem SID: 11111597 SID: 11111598 SID: 11113990 SID: 26752131 SID: 26752132 SID: 90340617 SID: 90341744

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL70565



BindingDB 50010586
ChEBI 114178
IBM Patent System F1E88E593664CE96012C787A7575E192
LINCS LSM-25616
PubChem 5311346
PubChem: Thomson Pharma 14774281
SureChEMBL SCHEMBL10694189
ZINC ZINC000025726114

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