2-Phenoxy-1-(thiazol-2-yl)ethanone

ID: ALA3329866

Chembl Id: CHEMBL3329866

PubChem CID: 77847706

Max Phase: Preclinical

Molecular Formula: C11H9NO2S

Molecular Weight: 219.26

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(COc1ccccc1)c1nccs1

Standard InChI:  InChI=1S/C11H9NO2S/c13-10(11-12-6-7-15-11)8-14-9-4-2-1-3-5-9/h1-7H,8H2

Standard InChI Key:  WOOYEWBJUHBQGN-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

PLA2G4A Tchem Cytosolic phospholipase A2 (785 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SW982 (212 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 219.26Molecular Weight (Monoisotopic): 219.0354AlogP: 2.40#Rotatable Bonds: 4
Polar Surface Area: 39.19Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 0.39CX LogP: 2.08CX LogD: 2.08
Aromatic Rings: 2Heavy Atoms: 15QED Weighted: 0.74Np Likeness Score: -1.37

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]

Source