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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1908396
CHEMBL1908396
Compound Name
ChEMBL Synonyms Ki-20227
Max Phase 0
Trade Names
Molecular Formula C24H24N4O5S

Additional synonyms for CHEMBL1908396 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c4nccs4
Standard InChI InChI=1S/C24H24N4O5S/c1-14(23-26-9-10-34-23)27-24(29)28-17-6 ...
Download InChI
Standard InChI Key SHPFDGWALWEPGS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1908396

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
480.6 480.1467 5.39 8 103.83 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 1 9 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.03 5.72 2.41 2.4 4 34 0.35

Structural Alerts

There are no structural alerts for CHEMBL1908396

Compound Cross References

ChemSpider ChemSpider:SHPFDGWALWEPGS-UHFFFAOYSA-N
PubChem SID: 137276037

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1908396



BindingDB 50355494
ChemicalBook CB42484677
eMolecules 36370229
EPA CompTox Dashboard DTXSID80432108
Guide to Pharmacology 5690
IBM Patent System 4C9EF179EC8B7BCBA56BD12E84FE2054
MolPort MolPort-023-277-197
Nikkaji J2.851.477H
PubChem 9869779
PubChem: Thomson Pharma 14834765
SureChEMBL SCHEMBL4475167

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