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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL253022
CHEMBL253022
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H30N4OS

Additional synonyms for CHEMBL253022 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(=O)NC1CCc2ccc(CCN3CCN(CC3)c4nsc5ccccc45)cc12
Standard InChI InChI=1S/C25H30N4OS/c1-2-24(30)26-22-10-9-19-8-7-18(17-21(19 ...
Download InChI
Standard InChI Key GMJXFEMNNKZIHB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL253022

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
434.6 434.214 4.17 6 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
- 8.41 3.09 2.25 3 31 0.63

Structural Alerts

There are no structural alerts for CHEMBL253022

Compound Cross References

ChemSpider ChemSpider:GMJXFEMNNKZIHB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL253022



BindingDB 50231448
PubChem 44447002

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