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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL461217
CHEMBL461217
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H24ClN3OS

Additional synonyms for CHEMBL461217 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(cc1)N2CCN(Cc3csc(N)c3C(=O)c4ccc(Cl)cc4)CC2
Standard InChI InChI=1S/C23H24ClN3OS/c1-16-2-8-20(9-3-16)27-12-10-26(11-13- ...
Download InChI
Standard InChI Key QQBFTEIZJXNNOZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL461217

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
426 425.1329 4.85 5 49.57 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.3 5.09 5.03 3 29 0.59

Structural Alerts

There are 2 structural alerts for CHEMBL461217. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QQBFTEIZJXNNOZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL461217



BindingDB 50253925
IBM Patent System 711F820A50EE1C904B5EED813784F5D3
PubChem 25068716
PubChem: Thomson Pharma 56406903
SureChEMBL SCHEMBL1497865
ZINC ZINC000040861941

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