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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL407995
CHEMBL407995
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H14IN3O3S3

Additional synonyms for CHEMBL407995 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NS(=O)(=O)c1ccc(NSC(=S)N2CCOCC2)c(I)c1
Standard InChI InChI=1S/C11H14IN3O3S3/c12-9-7-8(21(13,16)17)1-2-10(9)14-20- ...
Download InChI
Standard InChI Key YJIMNOIOQJORTH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL407995

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
459.4 458.9242 1.62 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
9.79 .69 1.31 1.31 1 21 0.4

Structural Alerts

There are 15 structural alerts for CHEMBL407995. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YJIMNOIOQJORTH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL407995



BindingDB 50088760
Nikkaji J1.327.409F
PubChem 44269073
ZINC ZINC000034717877

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