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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13206
CHEMBL13206
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H35N5O4S2

Additional synonyms for CHEMBL13206 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)Cc1oc(CSCCN\C=C(\NCCSCc2oc(CN(C)C)cc2)/[N+](=O)[O-])cc1
Standard InChI InChI=1S/C22H35N5O4S2/c1-25(2)14-18-5-7-20(30-18)16-32-11-9- ...
Download InChI
Standard InChI Key ARSAQZQCCQIFRU-XKZIYDEJSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL13206

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
497.7 497.213 3.42 17 99.96 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 2 0 9 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.36 .66 -1.34 2 33 0.19

Structural Alerts

There are 7 structural alerts for CHEMBL13206. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ARSAQZQCCQIFRU-XKZIYDEJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13206



PubChem 44268378
ZINC ZINC000013452522

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