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O,O'-Dimethyl-alpha-(2,3-dimethylphenoxyacetoxy)-alpha-(furan-2-yl)-methylphosphonate

ID: ALA2289475

Chembl Id: CHEMBL2289475

PubChem CID: 76331180

Max Phase: Preclinical

Molecular Formula: C17H21O7P

Molecular Weight: 368.32

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COP(=O)(OC)C(OC(=O)COc1cccc(C)c1C)c1ccco1

Standard InChI: InChI=1S/C17H21O7P/c1-12-7-5-8-14(13(12)2)23-11-16(18)24-17(15-9-6-10-22-15)25(19,20-3)21-4/h5-10,17H,11H2,1-4H3

Standard InChI Key: KIFHTSNXDPKHNA-UHFFFAOYSA-N

Parent:

ALA2289475
[Dimethoxyphosphoryl(furan-2-yl)methyl] 2-(2,3-dimethylphenoxy)acetate

Eclipta prostrata (267 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Amaranthus retroflexus (1838 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Abutilon theophrasti (831 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Brassica rapa subsp. oleifera (1696 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 368.32	Molecular Weight (Monoisotopic): 368.1025	AlogP: 4.00	#Rotatable Bonds: 8
Polar Surface Area: 84.20	Molecular Species: NEUTRAL	HBA: 7	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 7	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa:	CX LogP: 3.23	CX LogD: 3.23
Aromatic Rings: 2	Heavy Atoms: 25	QED Weighted: 0.51	Np Likeness Score: -0.94

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(1):