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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2181429
CHEMBL2181429
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H23N5O10S2

Additional synonyms for CHEMBL2181429 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CS(=O)(=O)[O-].CS(=O)(=O)[O-].NC(=O)c1cc[n+](COC[n+]2ccc(\C= ...
Download SMILES
Standard InChI InChI=1S/C15H15N5O4.2CH4O3S/c16-15(21)13-2-4-19(5-3-13)10-24 ...
Download InChI
Standard InChI Key XLJDHNWDIFYIHX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2181429

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
331.3 331.127 -0.39 7 125.26 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 9 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.66 - -3.23 -2.5 2 24 0.28

Structural Alerts

There are 10 structural alerts for CHEMBL2181429. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XLJDHNWDIFYIHX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2181429



BindingDB 50005571
EPA CompTox Dashboard DTXSID50163119
FDA SRS 592G75H1A0
PubChem 71587519 71462806 129717892

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