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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1290101
CHEMBL1290101
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H29N3O3S

Additional synonyms for CHEMBL1290101 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(NC(=O)COc1ccc2NC(=O)C(=C(CCc3ccccc3)c2c1)c4nccs4)c5ccc ...
Download SMILES
Standard InChI InChI=1S/C31H29N3O3S/c1-31(2,22-11-7-4-8-12-22)34-27(35)20-3 ...
Download InChI
Standard InChI Key KPJQBHAZEKIDFC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1290101

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
523.7 523.193 5.87 9 84.08 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 2 6 2 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.73 2.09 5.07 5.07 5 38 0.25

Structural Alerts

There are no structural alerts for CHEMBL1290101

Compound Cross References

ChemSpider ChemSpider:KPJQBHAZEKIDFC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1290101



BindingDB 50331913
PubChem 50925499
PubChem: Thomson Pharma 113919702
ZINC ZINC000064559361

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