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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL404000
CHEMBL404000
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H26N4S

Additional synonyms for CHEMBL404000 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC1CCc2ccc(CCN3CCN(CC3)c4nsc5ccccc45)cc12
Standard InChI InChI=1S/C22H26N4S/c23-20-8-7-17-6-5-16(15-19(17)20)9-10-25- ...
Download InChI
Standard InChI Key QLWUWVNGTYIEIX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL404000

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
378.6 378.1878 3.61 4 45.39 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.33 3.26 .55 3 27 0.75

Structural Alerts

There are no structural alerts for CHEMBL404000

Compound Cross References

ChemSpider ChemSpider:QLWUWVNGTYIEIX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL404000



BindingDB 50231453
IBM Patent System AE0C27897ACAE007BBC977376FDA8CEE
PubChem 44447001
SureChEMBL SCHEMBL5738207

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