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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL448802
CHEMBL448802
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H13N3O

Additional synonyms for CHEMBL448802 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1[C@H](Cn2ccnc12)c3ccccc3c4occn4
Standard InChI InChI=1S/C15H13N3O/c1-2-4-13(15-17-6-8-19-15)12(3-1)11-9-14- ...
Download InChI
Standard InChI Key MIWWMVGPFZMLEG-LLVKDONJSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL448802

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
251.3 251.1059 2.88 2 43.85 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.39 2.75 2.47 3 19 0.7

Structural Alerts

There are no structural alerts for CHEMBL448802

Compound Cross References

ChemSpider ChemSpider:MIWWMVGPFZMLEG-LLVKDONJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL448802



BindingDB 50258560
PubChem 44574075

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