ATRELEUTON

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: U301T88E1M

Structure
InChI Key MMSNEKOTSJRTRI-LLVKDONJSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Arachidonate 5-lipoxygenase inhibitor PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 90-160 - - 4
Enzyme Protease Serine protease Serine protease SC clan Serine protease S33 family
- 2700 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Atherosclerosis 2 D050197 ClinicalTrials
Acute Coronary Syndrome 2 D054058 ClinicalTrials
Coronary Disease 2 D003327 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL59356
DrugBank DB12758
EPA CompTox DTXSID10165598
FDA SRS U301T88E1M
PubChem 3086671
SureChEMBL SCHEMBL2108309
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