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O,O'-Dimethylalpha-(phenoxyacetoxy)-alpha-(furan-2-yl)-methylphosphonate ID: ALA2289472
Chembl Id: CHEMBL2289472
PubChem CID: 71524605
Max Phase: Preclinical
Molecular Formula: C15H17O7P
Molecular Weight: 340.27
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COP(=O)(OC)C(OC(=O)COc1ccccc1)c1ccco1
Standard InChI: InChI=1S/C15H17O7P/c1-18-23(17,19-2)15(13-9-6-10-20-13)22-14(16)11-21-12-7-4-3-5-8-12/h3-10,15H,11H2,1-2H3
Standard InChI Key: BBLCCALOAUQDEF-UHFFFAOYSA-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: 340.27Molecular Weight (Monoisotopic): 340.0712AlogP: 3.39#Rotatable Bonds: 8Polar Surface Area: 84.20Molecular Species: NEUTRALHBA: 7HBD: 0#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 2.23CX LogD: 2.23Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.54Np Likeness Score: -0.83
References 1. He HW, Peng H, Wang T, Wang C, Yuan JL, Chen T, He J, Tan X.. (2013) α-(Substituted-phenoxyacetoxy)-α-heterocyclylmethylphosphonates: synthesis, herbicidal activity, inhibition on pyruvate dehydrogenase complex (PDHc), and application as postemergent herbicide against broadleaf weeds., 61 (10): [PMID:23398199 ] [10.1021/jf305153h ]