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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2205561
CHEMBL2205561
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C33H37ClN2O2S

Additional synonyms for CHEMBL2205561 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCc1nc(sc1c2ccc(OCC3CCCN(CC)C3)cc2)c4ccc(Oc5ccc(Cl)cc5)cc4
Standard InChI InChI=1S/C33H37ClN2O2S/c1-3-5-8-31-32(25-9-15-28(16-10-25)37 ...
Download InChI
Standard InChI Key NNBNYIRKIWKPQO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2205561

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
561.2 560.2264 9.38 11 34.59 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.13 10.05 8.34 4 39 0.18

Structural Alerts

There are no structural alerts for CHEMBL2205561

Compound Cross References

ChemSpider ChemSpider:NNBNYIRKIWKPQO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2205561



BindingDB 50402570
PubChem 71452357
PubChem: Thomson Pharma 163524551

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