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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2205553
CHEMBL2205553
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H35ClN2O2S

Additional synonyms for CHEMBL2205553 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCc1sc(nc1c2ccc(Oc3ccc(Cl)cc3)cc2)c4ccc(OCCN(CC)CC)cc4
Standard InChI InChI=1S/C31H35ClN2O2S/c1-4-7-8-29-30(23-9-17-27(18-10-23)36 ...
Download InChI
Standard InChI Key NZLRVXZNZQOKRA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2205553

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
535.2 534.2108 8.99 13 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 9.84 7.8 4 37 0.17

Structural Alerts

There are no structural alerts for CHEMBL2205553

Compound Cross References

ChemSpider ChemSpider:NZLRVXZNZQOKRA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2205553



BindingDB 50402561
PubChem 71454135
PubChem: Thomson Pharma 163524548
ZINC ZINC000095563277

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