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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL17201
CHEMBL17201
Compound Name
ChEMBL Synonyms (E)-Dibenzylideneacetone
Max Phase 0
Trade Names
Molecular Formula C17H14O

Additional synonyms for CHEMBL17201 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(\C=C\c1ccccc1)\C=C\c2ccccc2
Standard InChI InChI=1S/C17H14O/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2 ...
Download InChI
Standard InChI Key WMKGGPCROCCUDY-PHEQNACWSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL17201

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
234.3 234.1045 3.98 4 17.07 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 0 1 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.93 2.93 2 18 0.73

Structural Alerts

There are 6 structural alerts for CHEMBL17201. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WMKGGPCROCCUDY-PHEQNACWSA-N
PubChem SID: 17505680 SID: 491314 SID: 50121234

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL17201



ACToR 538-58-9 35225-79-7
BindingDB 50240379
ChemicalBook CB0705220
eMolecules 491474
FDA SRS 9QXO7BCY9L
IBM Patent System 46CFEEED396484F4C89990ADA0F4C00A
Mcule MCULE-2115732509
MolPort MolPort-000-155-024
Nikkaji J329.030A J95.525F J416.301J J650.161C
NMRShiftDB 10022330
PubChem 640180
PubChem: Thomson Pharma 14794702
SureChEMBL SCHEMBL20846
ZINC ZINC000001504183

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