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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL431298
CHEMBL431298
Compound Name
ChEMBL Synonyms SB-271046 | SB-271046A
Max Phase 0
Trade Names
Molecular Formula C20H22ClN3O3S2

Additional synonyms for CHEMBL431298 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N4CCNCC4
Standard InChI InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13 ...
Download InChI
Standard InChI Key LOCQRDBFWSXQQI-UHFFFAOYSA-N

Structural Alerts

There are 1 structural alerts for CHEMBL431298. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL431298

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
452 451.0791 4.02 5 107.29 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.61 8.99 2.71 1.32 3 29 0.61

Compound Cross References

ChemSpider ChemSpider:LOCQRDBFWSXQQI-UHFFFAOYSA-N
Wikipedia SB-271,046

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL431298



BindingDB 28583
Guide to Pharmacology 276
IBM Patent System 4A10623806D793702C732DC6FEEEDD0F
MolPort MolPort-021-806-425
Nikkaji J1.088.970G
PubChem 5312149
PubChem: Thomson Pharma 14906583
Selleck sb-271046
SureChEMBL SCHEMBL194700

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