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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL168067
CHEMBL168067
Compound Name
ChEMBL Synonyms 4-DAMP
Max Phase 0
Trade Names
Molecular Formula C21H26NO2+

Additional synonyms for CHEMBL168067 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[N+]1(C)CCC(CC1)OC(=O)C(c2ccccc2)c3ccccc3
Standard InChI InChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17- ...
Download InChI
Standard InChI Key HYJRTXSYDAFGJK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL168067

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
324.4 324.1958 3.6 4 26.3 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.91 -.91 2 24 0.63

Structural Alerts

There are 3 structural alerts for CHEMBL168067. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HYJRTXSYDAFGJK-UHFFFAOYSA-N
PubChem SID: 11111027 SID: 11113525 SID: 26756601 SID: 50104431 SID: 90341358

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL168067



ACToR 81405-11-0
BindingDB 50176065
ChEBI 73467
eMolecules 1935690
EPA CompTox Dashboard DTXSID70231086
Guide to Pharmacology 307
IBM Patent System 8E6B08DB0928E2E3F994E1D5D3652261
Nikkaji J257.583C
PubChem 1734
PubChem: Thomson Pharma 135687935
SureChEMBL SCHEMBL2730650
ZINC ZINC000002555356

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