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2-(4-Octylphenoxy)-1-(thiazol-2-yl)ethanone ID: ALA3329869
Chembl Id: CHEMBL3329869
PubChem CID: 77847624
Max Phase: Preclinical
Molecular Formula: C19H25NO2S
Molecular Weight: 331.48
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCCCCc1ccc(OCC(=O)c2nccs2)cc1
Standard InChI: InChI=1S/C19H25NO2S/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)22-15-18(21)19-20-13-14-23-19/h9-14H,2-8,15H2,1H3
Standard InChI Key: UUVSXRBJOCNYHD-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 331.48Molecular Weight (Monoisotopic): 331.1606AlogP: 5.31#Rotatable Bonds: 11Polar Surface Area: 39.19Molecular Species: NEUTRALHBA: 4HBD: ┄#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 0.39CX LogP: 5.71CX LogD: 5.71Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.41Np Likeness Score: -0.65
References 1. Kokotos G, Feuerherm AJ, Barbayianni E, Shah I, Sæther M, Magrioti V, Nguyen T, Constantinou-Kokotou V, Dennis EA, Johansen B.. (2014) Inhibition of group IVA cytosolic phospholipase A2 by thiazolyl ketones in vitro, ex vivo, and in vivo., 57 (18): [PMID:25152071 ] [10.1021/jm500192s ]