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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL50207
CHEMBL50207
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H17N3O2

Additional synonyms for CHEMBL50207 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccccc1N2C(=Nc3ccccc3C2=O)\C=C\c4ccccn4
Standard InChI InChI=1S/C22H17N3O2/c1-27-20-12-5-4-11-19(20)25-21(14-13-16- ...
Download InChI
Standard InChI Key WJNBQLVNPARPAK-BUHFOSPRSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL50207

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
355.4 355.1321 3.96 4 57.01 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.32 3.67 3.67 4 27 0.56

Structural Alerts

There are no structural alerts for CHEMBL50207

Compound Cross References

ChemSpider ChemSpider:WJNBQLVNPARPAK-BUHFOSPRSA-N
PubChem SID: 49647302

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL50207



BindingDB 50096323
MolPort MolPort-000-848-625
Nikkaji J1.474.350B
PubChem 5994539
ZINC ZINC000005249767

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