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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1395862
CHEMBL1395862
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H19NO3

Additional synonyms for CHEMBL1395862 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(\C=C/C=C\c1ccc2OCOc2c1)N3CCCCC3
Standard InChI InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-1 ...
Download InChI
Standard InChI Key MXXWOMGUGJBKIW-PORYWJCVSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1395862

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
285.3 285.1365 3 3 38.77 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.37 3.37 1 21 0.63

Structural Alerts

There are 7 structural alerts for CHEMBL1395862. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MXXWOMGUGJBKIW-PORYWJCVSA-N
PubChem SID: 11112247

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1395862



ACToR 495-91-0
FDA SRS 95JV386FPD
Nikkaji J6.087I
PubChem 1548912
PubChem: Thomson Pharma 134969580
SureChEMBL SCHEMBL119081
ZINC ZINC000005368587

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