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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL79874
CHEMBL79874
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H22N2O

Additional synonyms for CHEMBL79874 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C=C\1/C2C=C(C)C[C@]1(N)c3ccc(O)nc3C2(C)C
Standard InChI InChI=1S/C17H22N2O/c1-5-11-13-8-10(2)9-17(11,18)12-6-7-14(20 ...
Download InChI
Standard InChI Key GOFZQPREDCMUON-SVVPGJMFSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL79874

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
270.4 270.1732 3.14 0 59.14 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.08 3.68 3.35 1 20 0.71

Structural Alerts

There are 1 structural alerts for CHEMBL79874. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GOFZQPREDCMUON-SVVPGJMFSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL79874



BindingDB 50093799
PubChem 44461204

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