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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL575817
CHEMBL575817
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H18F6N4O3

Additional synonyms for CHEMBL575817 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCC(=O)NCCN1C(=O)C(=Nc2ccc(NCc3cccc(c3)C(F)(F)F)cc12)C(F)(F) ...
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Standard InChI InChI=1S/C21H18F6N4O3/c22-20(23,24)13-3-1-2-12(8-13)10-29-14 ...
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Standard InChI Key QNXMXQBKDPEQJB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL575817

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
488.4 488.1283 3.15 7 96.25 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.29 1.53 1.15 1.15 3 34 0.44

Structural Alerts

There are 3 structural alerts for CHEMBL575817. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QNXMXQBKDPEQJB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL575817



BindingDB 50298904
Brenda 26475
PubChem 45482167
ZINC ZINC000045300798

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