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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2205552
CHEMBL2205552
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H31ClN2O2S

Additional synonyms for CHEMBL2205552 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCc1sc(nc1c2ccc(Oc3ccc(Cl)cc3)cc2)c4ccc(OCCN(C)C)cc4
Standard InChI InChI=1S/C29H31ClN2O2S/c1-4-5-6-27-28(21-7-15-25(16-8-21)34- ...
Download InChI
Standard InChI Key DINSVYZSKVTTPZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2205552

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
507.1 506.1795 8.21 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
- 8.53 8.82 7.6 4 35 0.21

Structural Alerts

There are no structural alerts for CHEMBL2205552

Compound Cross References

ChemSpider ChemSpider:DINSVYZSKVTTPZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2205552



BindingDB 50402562
PubChem 71457676
PubChem: Thomson Pharma 163524547
ZINC ZINC000095560627

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