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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL461213
CHEMBL461213
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H28ClN3OS

Additional synonyms for CHEMBL461213 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1scc(CN2CCN(CC2)C3CCCCC3)c1C(=O)c4ccc(Cl)cc4
Standard InChI InChI=1S/C22H28ClN3OS/c23-18-8-6-16(7-9-18)21(27)20-17(15-28 ...
Download InChI
Standard InChI Key PNTFMBLZDHRWEH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL461213

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
418 417.1642 4.67 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
- 8.12 4.88 4.34 2 28 0.72

Structural Alerts

There are 2 structural alerts for CHEMBL461213. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PNTFMBLZDHRWEH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL461213



BindingDB 50253888
IBM Patent System 1672172F0C61E283FA50CBCFB546B7B8
PubChem 25068880
PubChem: Thomson Pharma 56407078
SureChEMBL SCHEMBL1497965
ZINC ZINC000040393242

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