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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL247512
CHEMBL247512
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H29FN8O

Additional synonyms for CHEMBL247512 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc6cccc(F)c6)c4)c23)CC ...
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Standard InChI InChI=1S/C28H29FN8O/c1-19(38)33-24-8-10-35(11-9-24)17-21-7-1 ...
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Standard InChI Key VNSGZPKJDBAOQI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL247512

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
512.6 512.2448 4.11 7 92.38 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 1 9 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.89 3.03 2.91 5 38 0.34

Structural Alerts

There are no structural alerts for CHEMBL247512

Compound Cross References

ChemSpider ChemSpider:VNSGZPKJDBAOQI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL247512



BindingDB 50217196
IBM Patent System 0FAAC24667E20CC3BA964C8B475357C1
PubChem 22390556
SureChEMBL SCHEMBL2481448
ZINC ZINC000028903111

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