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Ethyl2-(2-(Dodecyloxy)acetyl)thiazole-4-carboxylate ID: ALA3329873
Chembl Id: CHEMBL3329873
PubChem CID: 90320100
Max Phase: Preclinical
Molecular Formula: C20H33NO4S
Molecular Weight: 383.55
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCCCCCCCCOCC(=O)c1nc(C(=O)OCC)cs1
Standard InChI: InChI=1S/C20H33NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-24-15-18(22)19-21-17(16-26-19)20(23)25-4-2/h16H,3-15H2,1-2H3
Standard InChI Key: ZPTHUWPMQMGZCB-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: 383.55Molecular Weight (Monoisotopic): 383.2130AlogP: 5.44#Rotatable Bonds: 16Polar Surface Area: 65.49Molecular Species: NEUTRALHBA: 6HBD: ┄#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 5.82CX LogD: 5.82Aromatic Rings: 1Heavy Atoms: 26QED Weighted: 0.22Np Likeness Score: -0.71
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 ]