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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1945039
CHEMBL1945039
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H29N3O4S

Additional synonyms for CHEMBL1945039 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccccc1CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)c2
Standard InChI InChI=1S/C26H29N3O4S/c1-33-23-8-3-2-7-19(23)15-28-14-18-6-4- ...
Download InChI
Standard InChI Key VKCKAMBPNXKGHL-QFIPXVFZSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1945039

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
479.6 479.1879 3.46 11 106.61 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 5 0 7 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.33 8.74 2.7 .31 4 34 0.21

Structural Alerts

There are 3 structural alerts for CHEMBL1945039. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VKCKAMBPNXKGHL-QFIPXVFZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1945039



BindingDB 50419680
IBM Patent System 5B92DF1E3D3E43FCBCA41495C3D87B35
PubChem 24900689
PubChem: Thomson Pharma 53785060
SureChEMBL SCHEMBL524582
ZINC ZINC000059083343

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