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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1289569
CHEMBL1289569
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H29N3O3S

Additional synonyms for CHEMBL1289569 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@H](NC(=O)COc1ccc2NC(=O)C(=C(CCc3ccccc3)c2c1)c4nccs4)c5c ...
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Standard InChI InChI=1S/C31H29N3O3S/c1-2-26(22-11-7-4-8-12-22)33-28(35)20-3 ...
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Standard InChI Key XCNMPRNFAWIILX-SANMLTNESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1289569

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 5.51 10 108.56 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 2 6 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.73 2.09 5.17 5.17 4 38 0.29

Structural Alerts

There are 1 structural alerts for CHEMBL1289569. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XCNMPRNFAWIILX-SANMLTNESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1289569



BindingDB 50331916
PubChem 52950040
ZINC ZINC000064573296

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