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EBI Databases Small Molecules ChEMBL Database CHEMBL1258127

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1258127
CHEMBL1258127
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H24N4O

Additional synonyms for CHEMBL1258127 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc3cccnc3)Nc4ccccc4
Standard InChI InChI=1S/C20H24N4O/c25-20(22-17-6-2-1-3-7-17)23-19-16-8-11-2 ...
Download InChI
Standard InChI Key XJMWSIAJCSHRJK-RBUKOAKNSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1258127

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
336.4 336.195 2.91 4 57.26 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.82 9.47 3.49 1.75 2 25 0.9

Structural Alerts

There are no structural alerts for CHEMBL1258127

Compound Cross References

ChemSpider ChemSpider:XJMWSIAJCSHRJK-RBUKOAKNSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1258127



BindingDB 50417091
PubChem 25009381
PubChem: Thomson Pharma 103055807 56351417
ZINC ZINC000038278483

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