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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1173698
CHEMBL1173698
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C24H26FN3O4S

Additional synonyms for CHEMBL1173698 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CS(=O)(=O)c1ccc(OC2CCCC2)c(c1)C(=O)N3CCN(CC3)c4ccc(cc4F)C#N
Standard InChI InChI=1S/C24H26FN3O4S/c1-33(30,31)19-7-9-23(32-18-4-2-3-5-18 ...
Download InChI
Standard InChI Key IHWPRUQJTPUYJR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1173698

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
471.6 471.1628 3.38 5 90.71 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.15 3.15 2 33 0.66

Structural Alerts

There are no structural alerts for CHEMBL1173698

Compound Cross References

ChemSpider ChemSpider:IHWPRUQJTPUYJR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1173698



BindingDB 50322438
IBM Patent System 6EA023017BD4BF0FACBE37365E15812D
PubChem 11465585
PubChem: Thomson Pharma 16565548
SureChEMBL SCHEMBL4422620
ZINC ZINC000053244020

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