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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL66808
CHEMBL66808
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C33H33FN4O5

Additional synonyms for CHEMBL66808 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COCCN(C)Cc1c(nc2N(Cc3ccccc3F)C(=C(C(=O)n12)c4ccc5OCOc5c4)C)c ...
Download SMILES
Standard InChI InChI=1S/C33H33FN4O5/c1-21-30(23-11-14-28-29(17-23)43-20-42- ...
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Standard InChI Key RSJLRZYIUMODRU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL66808

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
584.7 584.2435 5.14 10 79.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 0 2 9 0 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.82 5.52 5.36 5 43 0.22

Structural Alerts

There are no structural alerts for CHEMBL66808

Compound Cross References

ChemSpider ChemSpider:RSJLRZYIUMODRU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL66808



BindingDB 50116231
Nikkaji J1.773.243I
PubChem 44309296
ZINC ZINC000026265489

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