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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1084042
CHEMBL1084042
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H20FN3O2S

Additional synonyms for CHEMBL1084042 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNCCC(C)N1c2ccccc2N(c3ccccc3F)S1(=O)=O
Standard InChI InChI=1S/C17H20FN3O2S/c1-13(11-12-19-2)20-16-9-5-6-10-17(16) ...
Download InChI
Standard InChI Key OIHGHECQZMOUEI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1084042

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
349.4 349.126 2.11 5 61.03 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.21 2.5 -.13 2 24 0.9

Structural Alerts

There are no structural alerts for CHEMBL1084042

Compound Cross References

ChemSpider ChemSpider:OIHGHECQZMOUEI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1084042



BindingDB 50319587
IBM Patent System 8F14914806D2BDA8E02E835E4E2CA1AF
PubChem 24937889
PubChem: Thomson Pharma 53836023
SureChEMBL SCHEMBL3612547

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