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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1173764
CHEMBL1173764
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H28FN3O4S

Additional synonyms for CHEMBL1173764 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CS(=O)(=O)c1ccc(OC2CCCCC2)c(c1)C(=O)N3CCN(CC3)c4ccc(cc4F)C#N
Standard InChI InChI=1S/C25H28FN3O4S/c1-34(31,32)20-8-10-24(33-19-5-3-2-4-6 ...
Download InChI
Standard InChI Key PPNMPBDJTSOMCR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1173764

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
485.6 485.1785 3.77 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
- - 3.68 3.68 2 34 0.64

Structural Alerts

There are no structural alerts for CHEMBL1173764

Compound Cross References

ChemSpider ChemSpider:PPNMPBDJTSOMCR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1173764



BindingDB 50322439
IBM Patent System 633A5A33E649A1F0C41BBCFD5E34C69D
PubChem 11237095
PubChem: Thomson Pharma 16321062
SureChEMBL SCHEMBL4420262
ZINC ZINC000053314940

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