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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL518345
CHEMBL518345
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H22ClN3O3S

Additional synonyms for CHEMBL518345 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1scc(CN2CCN(CC2)c3ccc4OCOc4c3)c1C(=O)c5ccc(Cl)cc5
Standard InChI InChI=1S/C23H22ClN3O3S/c24-17-3-1-15(2-4-17)22(28)21-16(13-3 ...
Download InChI
Standard InChI Key VETJLOKKGTWBFO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL518345

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
456 455.107 4.27 5 68.03 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.75 4.5 4.5 3 31 0.58

Structural Alerts

There are 3 structural alerts for CHEMBL518345. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VETJLOKKGTWBFO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL518345



BindingDB 50253926
IBM Patent System 6DA21B8057B7250DD0E7972BA6D50388
PubChem 25068823
PubChem: Thomson Pharma 56407018
SureChEMBL SCHEMBL1497751
ZINC ZINC000040861942

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