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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL563831
CHEMBL563831
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H19Cl2N3O2

Additional synonyms for CHEMBL563831 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCC[C@H]1COc2cnc(Cl)c(OCc3ccc(Cl)nc3)c2
Standard InChI InChI=1S/C17H19Cl2N3O2/c1-22-6-2-3-13(22)11-23-14-7-15(17(19 ...
Download InChI
Standard InChI Key PLBWSQXHXCLSCU-ZDUSSCGKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL563831

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
368.3 367.0854 3.46 6 47.48 BASE


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
- 9.31 3.04 1.15 2 24 0.73

Structural Alerts

There are 5 structural alerts for CHEMBL563831. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PLBWSQXHXCLSCU-ZDUSSCGKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL563831



BindingDB 50295956
PubChem 45267469
ZINC ZINC000042920061

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