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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL194455
CHEMBL194455
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H25ClN4OS

Additional synonyms for CHEMBL194455 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1CC(=O)Nc2c(CCN3CCN(CC3)c4nsc5ccccc45)cc(Cl)cc12
Standard InChI InChI=1S/C23H25ClN4OS/c1-15-12-21(29)25-22-16(13-17(24)14-19 ...
Download InChI
Standard InChI Key RBLPPBDKZLTTRW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL194455

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
441 440.1438 4.76 4 48.47 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.85 8.41 3.25 2.44 3 30 0.63

Structural Alerts

There are no structural alerts for CHEMBL194455

Compound Cross References

ChemSpider ChemSpider:RBLPPBDKZLTTRW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL194455



BindingDB 50171676
PubChem 44404454

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