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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL380478
CHEMBL380478
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H31FN6O4S

Additional synonyms for CHEMBL380478 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN5CCC[C@H] ...
Download SMILES
Standard InChI InChI=1S/C28H31FN6O4S/c1-38-24-13-22-23(14-25(24)39-10-4-9-3 ...
Download InChI
Standard InChI Key GOKZEHPYAIHCMO-FQEVSTJZSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL380478

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
566.7 566.2112 4.38 12 121.73 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 3 1 10 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.03 9.35 1.26 -.67 4 40 0.21

Structural Alerts

There are 2 structural alerts for CHEMBL380478. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GOKZEHPYAIHCMO-FQEVSTJZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL380478



BindingDB 50027192
PubChem 11527003
PubChem: Thomson Pharma 16628925
ZINC ZINC000028568014

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