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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2205568
CHEMBL2205568
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C33H37ClN2O2S

Additional synonyms for CHEMBL2205568 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCc1sc(nc1c2ccc(Oc3ccc(Cl)cc3)cc2)c4ccc(OCCCN5CCCCC5)cc4
Standard InChI InChI=1S/C33H37ClN2O2S/c1-2-3-8-31-32(25-9-17-29(18-10-25)38 ...
Download InChI
Standard InChI Key KIXCXNFESLYJEK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2205568

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 9.52 12 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
- 9.67 9.98 7.77 4 39 0.16

Structural Alerts

There are 1 structural alerts for CHEMBL2205568. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KIXCXNFESLYJEK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2205568



BindingDB 50402567
PubChem 71461319
PubChem: Thomson Pharma 163524125
ZINC ZINC000095560595

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