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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL461975
CHEMBL461975
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H17F4N5O3S

Additional synonyms for CHEMBL461975 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C1CCN(CC1)c2ncc(cc2C#N)C(=O)Nc3nc(cs3)c4cccc(c4F)C(F)( ...
Download SMILES
Standard InChI InChI=1S/C23H17F4N5O3S/c24-18-15(2-1-3-16(18)23(25,26)27)17- ...
Download InChI
Standard InChI Key ZCSSJYPRRQDAMR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL461975

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
519.5 519.0988 4.79 5 119.21 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 1 8 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.41 3.02 6 1.51 3 36 0.47

Structural Alerts

There are 2 structural alerts for CHEMBL461975. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZCSSJYPRRQDAMR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL461975



BindingDB 50248069
PubChem 44564683
ZINC ZINC000044387451

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