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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL382228
CHEMBL382228
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H27F3N4O3

Additional synonyms for CHEMBL382228 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)c1c(F)cccc1c2ccc(CNc3ccc(cn3)C(=O)N4CCN(CCF)CC4)c(F)c ...
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Standard InChI InChI=1S/C27H27F3N4O3/c1-37-27(36)25-21(3-2-4-22(25)29)18-5- ...
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Standard InChI Key HWAYQVLYHKHIPR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL382228

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
512.5 512.2035 4.15 8 74.77 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 1 7 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.72 2.66 2.65 3 37 0.46

Structural Alerts

There are 4 structural alerts for CHEMBL382228. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HWAYQVLYHKHIPR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL382228



BindingDB 50184178
PubChem 44411068
ZINC ZINC000036161568

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