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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2205558
CHEMBL2205558
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C32H37ClN2O2S

Additional synonyms for CHEMBL2205558 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCc1sc(nc1c2ccc(Oc3ccc(Cl)cc3)cc2)c4ccc(OCCCN(CC)CC)cc4
Standard InChI InChI=1S/C32H37ClN2O2S/c1-4-7-9-30-31(24-10-18-28(19-11-24)3 ...
Download InChI
Standard InChI Key IMOJUMRYJXVBHX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2205558

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
549.2 548.2264 9.38 14 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
- 10.15 10.14 7.55 4 38 0.15

Structural Alerts

There are 2 structural alerts for CHEMBL2205558. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IMOJUMRYJXVBHX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2205558



BindingDB 50402573
PubChem 71455871
PubChem: Thomson Pharma 163523913
ZINC ZINC000095560632

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