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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL404117
CHEMBL404117
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H25NO3S

Additional synonyms for CHEMBL404117 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)[C@H](Cc1ccc(cc1)c2ccccc2)NC(=O)[C@@H](S)C3CCCC3
Standard InChI InChI=1S/C22H25NO3S/c24-21(20(27)18-8-4-5-9-18)23-19(22(25)2 ...
Download InChI
Standard InChI Key VVPLZIBCVXZTPQ-PMACEKPBSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL404117

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
383.5 383.1555 3.95 7 66.4 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.51 - 3.65 -.01 2 27 0.63

Structural Alerts

There are 7 structural alerts for CHEMBL404117. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VVPLZIBCVXZTPQ-PMACEKPBSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL404117



BindingDB 50411737
PubChem 44454960
ZINC ZINC000029128363

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