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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL461218
CHEMBL461218
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H21ClN4OS

Additional synonyms for CHEMBL461218 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1scc(CN2CCN(CC2)c3ccc(cc3)C#N)c1C(=O)c4ccc(Cl)cc4
Standard InChI InChI=1S/C23H21ClN4OS/c24-19-5-3-17(4-6-19)22(29)21-18(15-30 ...
Download InChI
Standard InChI Key GBEKMUYDTMZKOO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL461218

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
437 436.1125 4.41 5 73.36 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.63 4.34 4.33 3 30 0.6

Structural Alerts

There are 2 structural alerts for CHEMBL461218. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GBEKMUYDTMZKOO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL461218



BindingDB 50253927
IBM Patent System AF2282FAAF41E2FC3D7E4B75D6D552AC
PubChem 25068720
PubChem: Thomson Pharma 56406907
SureChEMBL SCHEMBL1497925
ZINC ZINC000040862216

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