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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1171225
CHEMBL1171225
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H17NO3S

Additional synonyms for CHEMBL1171225 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CN1C(=O)C(CCc2ccccc12)Sc3ccccc3
Standard InChI InChI=1S/C18H17NO3S/c20-17(21)12-19-15-9-5-4-6-13(15)10-11-1 ...
Download InChI
Standard InChI Key YHXVWBFNDCUMJQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1171225

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
327.4 327.0929 3.21 4 57.61 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.73 - 3.96 .39 2 23 0.94

Structural Alerts

There are no structural alerts for CHEMBL1171225

Compound Cross References

ChemSpider ChemSpider:YHXVWBFNDCUMJQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1171225



BindingDB 50321376
PubChem 49798471

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