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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL459943
CHEMBL459943
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H21ClFN3OS

Additional synonyms for CHEMBL459943 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1scc(CN2CCN(CC2)c3ccc(F)cc3)c1C(=O)c4ccc(Cl)cc4
Standard InChI InChI=1S/C22H21ClFN3OS/c23-17-3-1-15(2-4-17)21(28)20-16(14-2 ...
Download InChI
Standard InChI Key KYYXRPCNRQBMKL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL459943

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
430 429.1078 4.68 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
- 5.85 4.91 4.88 3 29 0.6

Structural Alerts

There are 2 structural alerts for CHEMBL459943. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KYYXRPCNRQBMKL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL459943



BindingDB 50253891
IBM Patent System 9561AB5BAF9FC3261AA5F422CF0416D4
PubChem 25068665
PubChem: Thomson Pharma 56406852
SureChEMBL SCHEMBL12758720
ZINC ZINC000040394123

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