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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1490225
CHEMBL1490225
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H15FN2O4S

Additional synonyms for CHEMBL1490225 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1cc(ccc1F)S(=O)(=O)N2CCCCCC2
Standard InChI InChI=1S/C12H15FN2O4S/c13-11-6-5-10(9-12(11)15(16)17)20(18,1 ...
Download InChI
Standard InChI Key XIBSMTOTQYNEMM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1490225

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
302.3 302.0737 2.3 3 80.52 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.34 2.34 1 20 0.63

Structural Alerts

There are 6 structural alerts for CHEMBL1490225. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XIBSMTOTQYNEMM-UHFFFAOYSA-N
PubChem SID: 17512537

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1490225



BindingDB 93466
eMolecules 24437126
Mcule MCULE-5654077200
PubChem 12005640

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