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2-[2-(Benzooxazol-2-ylsulfanylmethyl)-phenyl]-3-methoxyacrylicAcid Methyl Ester ID: ALA2251270
Chembl Id: CHEMBL2251270
PubChem CID: 16126938
Max Phase: Preclinical
Molecular Formula: C19H17NO4S
Molecular Weight: 355.42
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CO/C=C(/C(=O)OC)c1ccccc1CSc1nc2ccccc2o1
Standard InChI: InChI=1S/C19H17NO4S/c1-22-11-15(18(21)23-2)14-8-4-3-7-13(14)12-25-19-20-16-9-5-6-10-17(16)24-19/h3-11H,12H2,1-2H3/b15-11+
Standard InChI Key: ZAWFKVSBTTWOGJ-RVDMUPIBSA-N
Associated Targets(non-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: 355.42Molecular Weight (Monoisotopic): 355.0878AlogP: 4.28#Rotatable Bonds: 6Polar Surface Area: 61.56Molecular Species: NEUTRALHBA: 6HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 4.38CX LogD: 4.38Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.28Np Likeness Score: -0.68
References 1. Huang W, Zhao PL, Liu CL, Chen Q, Liu ZM, Yang GF.. (2007) Design, synthesis, and fungicidal activities of new strobilurin derivatives., 55 (8): [PMID:17371044 ] [10.1021/jf0632987 ]