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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1258358
CHEMBL1258358
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H23N3O2

Additional synonyms for CHEMBL1258358 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc3cccnc3)Oc4ccccc4
Standard InChI InChI=1S/C20H23N3O2/c24-20(25-17-6-2-1-3-7-17)22-19-16-8-11- ...
Download InChI
Standard InChI Key IVTLKVFNSBDYFY-RBUKOAKNSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1258358

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
337.4 337.179 2.88 4 54.46 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 11.34 2.95 .83 2 25 0.93

Structural Alerts

There are 2 structural alerts for CHEMBL1258358. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IVTLKVFNSBDYFY-RBUKOAKNSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1258358



BindingDB 50417093
PubChem 49783451
PubChem: Thomson Pharma 103056019
ZINC ZINC000064549134

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