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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL372986
CHEMBL372986
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H15NO3S

Additional synonyms for CHEMBL372986 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)c1[nH]c2cccc(OC)c2c1Sc3ccccc3
Standard InChI InChI=1S/C17H15NO3S/c1-20-13-10-6-9-12-14(13)16(15(18-12)17( ...
Download InChI
Standard InChI Key IHSOSUKWKRBPAM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL372986

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
313.4 313.0773 4.11 4 51.32 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.48 3.48 3 22 0.74

Structural Alerts

There are 1 structural alerts for CHEMBL372986. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IHSOSUKWKRBPAM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL372986



PubChem 11702383
PubChem: Thomson Pharma 16807012
ZINC ZINC000013680323

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