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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL418164
CHEMBL418164
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H14BrN3O3S3

Additional synonyms for CHEMBL418164 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NS(=O)(=O)c1ccc(NSC(=S)N2CCOCC2)c(Br)c1
Standard InChI InChI=1S/C11H14BrN3O3S3/c12-9-7-8(21(13,16)17)1-2-10(9)14-20 ...
Download InChI
Standard InChI Key YTSBPLDWEZQGRY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL418164

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
412.4 410.9381 1.77 3 84.66 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.78 .69 1 1 1 21 0.58

Structural Alerts

There are 13 structural alerts for CHEMBL418164. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YTSBPLDWEZQGRY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL418164



BindingDB 50088768
Nikkaji J1.327.408H
PubChem 44268932
ZINC ZINC000034717904

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