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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1289676
CHEMBL1289676
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C30H27N3O4S

Additional synonyms for CHEMBL1289676 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H](NC(=O)COc1ccc2NC(=O)C(=C(CCc3ccccc3)c2c1)c4nccs4)c5c ...
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Standard InChI InChI=1S/C30H27N3O4S/c34-18-26(21-9-5-2-6-10-21)32-27(35)19- ...
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Standard InChI Key HMTLPOCMTKGSHR-SANMLTNESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1289676

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
525.6 525.1722 4.67 10 104.31 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 1 7 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.73 2.09 3.69 3.69 5 38 0.25

Structural Alerts

There are 1 structural alerts for CHEMBL1289676. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HMTLPOCMTKGSHR-SANMLTNESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1289676



BindingDB 50331917
PubChem 52945195
ZINC ZINC000064573266

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