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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2205572
CHEMBL2205572
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H33ClN2O2S

Additional synonyms for CHEMBL2205572 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCc1sc(nc1c2ccc(Oc3ccc(Cl)cc3)cc2)c4ccc(OCCN5CCCC5)cc4
Standard InChI InChI=1S/C31H33ClN2O2S/c1-2-3-6-29-30(23-7-15-27(16-8-23)36- ...
Download InChI
Standard InChI Key QCFZMUUIFZELKZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2205572

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
533.1 532.1951 8.74 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
- 9.48 9.62 7.59 4 37 0.19

Structural Alerts

There are no structural alerts for CHEMBL2205572

Compound Cross References

ChemSpider ChemSpider:QCFZMUUIFZELKZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2205572



BindingDB 50402565
PubChem 71452361
PubChem: Thomson Pharma 163524344
ZINC ZINC000095560911

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