| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2289464
Max Phase: Preclinical
Molecular Formula: C15H14Cl3O6PS
Molecular Weight: 459.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COP(=O)(OC)C(OC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1cccs1
Standard InChI: InChI=1S/C15H14Cl3O6PS/c1-21-25(20,22-2)15(13-4-3-5-26-13)24-14(19)8-23-12-7-10(17)9(16)6-11(12)18/h3-7,15H,8H2,1-2H3
Standard InChI Key: QIDZWBRLXUCDPE-UHFFFAOYSA-N
Associated Targets(non-human)
Eclipta prostrata 267 Activities
Amaranthus retroflexus 1838 Activities
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Abutilon theophrasti 831 Activities
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Brassica rapa subsp. oleifera 1696 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 459.67 | Molecular Weight (Monoisotopic): 457.9314 | AlogP: 5.82 | #Rotatable Bonds: 8 |
| Polar Surface Area: 71.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.78 | CX LogD: 4.78 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.28 | Np Likeness Score: -1.25 |
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
Source(1):