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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1165604
CHEMBL1165604
Compound Name
ChEMBL Synonyms 3-(2,4-Dihydroxybenzylidene)Anabaseine
Max Phase 0
Trade Names
Molecular Formula C17H16N2O2

Additional synonyms for CHEMBL1165604 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(\C=C\2/CCCN=C2c3cccnc3)c(O)c1
Standard InChI InChI=1S/C17H16N2O2/c20-15-6-5-12(16(21)10-15)9-13-3-2-8-19- ...
Download InChI
Standard InChI Key QRWSRVCUSXDCQU-UKTHLTGXSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1165604

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
280.3 280.1212 3.16 2 65.71 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.24 5.79 2.65 2.62 2 21 0.89

Structural Alerts

There are no structural alerts for CHEMBL1165604

Compound Cross References

ChemSpider ChemSpider:QRWSRVCUSXDCQU-UKTHLTGXSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1165604



BindingDB 50320567
Nikkaji J1.667.170C
PubChem: Thomson Pharma 16806483
ZINC ZINC000049803921

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