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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1257896
CHEMBL1257896
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H23N3O

Additional synonyms for CHEMBL1257896 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc3cccnc3)c4ccccc4
Standard InChI InChI=1S/C20H23N3O/c24-20(17-6-2-1-3-7-17)22-19-16-8-11-23(1 ...
Download InChI
Standard InChI Key AGUPFDFSGDERMK-RBUKOAKNSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1257896

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
321.4 321.1841 2.52 4 45.23 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.29 2.69 .57 2 24 0.94

Structural Alerts

There are no structural alerts for CHEMBL1257896

Compound Cross References

ChemSpider ChemSpider:AGUPFDFSGDERMK-RBUKOAKNSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1257896



BindingDB 50399818
PubChem 49783448
PubChem: Thomson Pharma 103056015 163504548
ZINC ZINC000035824292

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