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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL78429
CHEMBL78429
Compound Name
ChEMBL Synonyms MDL-100173
Max Phase 0
Trade Names
Molecular Formula C24H26N2O4S

Additional synonyms for CHEMBL78429 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)[C@H]1CCCC2N1C(=O)C(Cc3ccccc23)NC(=O)C(S)Cc4ccccc4
Standard InChI InChI=1S/C24H26N2O4S/c27-22(21(31)13-15-7-2-1-3-8-15)25-18-1 ...
Download InChI
Standard InChI Key RIWRWPXUDHZKIO-WTLQVUHWSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL78429

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
438.6 438.1613 2.78 5 86.71 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.52 - 5.19 1.56 2 31 0.63

Structural Alerts

There are 6 structural alerts for CHEMBL78429. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RIWRWPXUDHZKIO-WTLQVUHWSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL78429



BindingDB 50044866
PubChem 44317610

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