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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL94015
CHEMBL94015
Compound Name
ChEMBL Synonyms PD-128907
Max Phase 0
Trade Names
Molecular Formula C14H19NO3

Additional synonyms for CHEMBL94015 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN1COC[C@H]2[C@H]1COc3ccc(O)cc23
Standard InChI InChI=1S/C14H19NO3/c1-2-5-15-9-17-7-12-11-6-10(16)3-4-14(11) ...
Download InChI
Standard InChI Key ZFSOBPVEIKTNQS-CHWSQXEVSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL94015

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 1.99 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
10.34 6.03 1.14 1.12 1 18 0.87

Structural Alerts

There are no structural alerts for CHEMBL94015

Compound Cross References

ChemSpider ChemSpider:ZFSOBPVEIKTNQS-CHWSQXEVSA-N
Wikipedia PD-128,907

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL94015



BindingDB 50369174
PubChem 44324980
ZINC ZINC000026655017

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