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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL49322
CHEMBL49322
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H22N2O2S

Additional synonyms for CHEMBL49322 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccccc1C(=O)Nc2ccc(cc2)C(=O)N3Cc4sccc4Cc5ccccc35
Standard InChI InChI=1S/C27H22N2O2S/c1-18-6-2-4-8-23(18)26(30)28-22-12-10-1 ...
Download InChI
Standard InChI Key YPBCJEGVEQHBTM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL49322

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
438.6 438.1402 6.06 3 49.41 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 1 4 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13 - 4.05 4.05 4 32 0.42

Structural Alerts

There are no structural alerts for CHEMBL49322

Compound Cross References

ChemSpider ChemSpider:YPBCJEGVEQHBTM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL49322



BindingDB 50078646
Nikkaji J1.117.887A
PubChem 15308000
ZINC ZINC000000592311

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