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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1171415
CHEMBL1171415
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H17NO5S

Additional synonyms for CHEMBL1171415 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CN1C(=O)C(CCc2ccccc12)Sc3ccc(cc3)C(=O)O
Standard InChI InChI=1S/C19H17NO5S/c21-17(22)11-20-15-4-2-1-3-12(15)7-10-16 ...
Download InChI
Standard InChI Key HJCLATXFJKXQMB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1171415

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
371.4 371.0827 2.91 5 94.91 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.73 - 4.06 -.68 2 26 0.84

Structural Alerts

There are 1 structural alerts for CHEMBL1171415. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HJCLATXFJKXQMB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1171415



BindingDB 50321379
PubChem 49798541

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