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)

Eclipta prostrata (267 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Amaranthus retroflexus (1838 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Abutilon theophrasti (831 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Brassica rapa subsp. oleifera (1696 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: 340.27Molecular Weight (Monoisotopic): 340.0712AlogP: 3.39#Rotatable Bonds: 8
Polar Surface Area: 84.20Molecular Species: NEUTRALHBA: 7HBD: 0
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 2.23CX LogD: 2.23
Aromatic 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]

Source