ATRELEUTON

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII U301T88E1M
EPA CompTox DTXSID10165598

Structure

InChI Key MMSNEKOTSJRTRI-LLVKDONJSA-N
Smiles C[C@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O
InChI
InChI=1S/C16H15FN2O2S/c1-11(19(21)16(18)20)2-7-14-8-9-15(22-14)10-12-3-5-13(17)6-4-12/h3-6,8-9,11,21H,10H2,1H3,(H2,18,20)/t11-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H15FN2O2S
Molecular Weight 318.37
AlogP 2.99
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 66.56
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

Mechanism of Action Action Reference
Arachidonate 5-lipoxygenase inhibitor INHIBITOR PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 23-160 - - 4
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 23-150 - - 80
Rattus norvegicus
- 23 - - -

Target Conservation

Protein: Arachidonate 5-lipoxygenase
Description: Polyunsaturated fatty acid 5-lipoxygenase
Organism : Homo sapiens
P09917 ENSG00000012779

Cross References

Resources Reference
ChEMBL CHEMBL59356
DrugBank DB12758
FDA SRS U301T88E1M
PubChem 3086671
SureChEMBL SCHEMBL2108309
CONTENTS