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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL12858
CHEMBL12858
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H34N6O2S2

Additional synonyms for CHEMBL12858 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)Cc1oc(CSCCNC(=NC#N)NCCSCc2oc(CN(C)C)cc2)cc1
Standard InChI InChI=1S/C22H34N6O2S2/c1-27(2)13-18-5-7-20(29-18)15-31-11-9- ...
Download InChI
Standard InChI Key LPWXASFIPNYFQP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL12858

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
478.7 478.2185 3.18 14 92.97 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.65 2.01 .01 2 32 0.18

Structural Alerts

There are 6 structural alerts for CHEMBL12858. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LPWXASFIPNYFQP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL12858



ACToR 72148-12-0
BindingDB 50005493
EPA CompTox Dashboard DTXSID20222469
IBM Patent System 4E7413DB257BD8FCDFDA242099DB8759
Nikkaji J468.641A
PubChem 3055247
SureChEMBL SCHEMBL11210377

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