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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

Sources

  • Scientific Literature

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

Structural Alerts

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

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
ZINC ZINC000001489208

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