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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL539433
CHEMBL539433
Compound Name
ChEMBL Synonyms AP-24163
Max Phase 0
Trade Names
Molecular Formula C29H25F3N8O

Additional synonyms for CHEMBL539433 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(\C=C\n4cnc5c(NC6CC6)ncnc45)c3 ...
Download SMILES
Standard InChI InChI=1S/C29H25F3N8O/c1-17-3-4-20(9-19(17)7-8-39-16-36-25-26 ...
Download InChI
Standard InChI Key XQBYDVRVYRYLCH-BQYQJAHWSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL539433

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
558.6 558.2103 6.1 7 102.55 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.05 5.64 4.19 4.19 5 41 0.25

Structural Alerts

There are 1 structural alerts for CHEMBL539433. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XQBYDVRVYRYLCH-BQYQJAHWSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL539433



BindingDB 50294011
PDBe B91
PubChem 44517649
SureChEMBL SCHEMBL4129397
ZINC ZINC000042919869

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