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ID: ALA2286762
Max Phase: Preclinical
Molecular Formula: C12H15Cl2O6P
Molecular Weight: 357.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COP(=O)(OC)C(C)OC(=O)COc1cc(Cl)ccc1Cl
Standard InChI: InChI=1S/C12H15Cl2O6P/c1-8(21(16,17-2)18-3)20-12(15)7-19-11-6-9(13)4-5-10(11)14/h4-6,8H,7H2,1-3H3
Standard InChI Key: AJFVWUUOJJGGBB-UHFFFAOYSA-N
Associated Targets(non-human)
Triticum aestivum 1582 Activities
Capsella bursa-pastoris 46 Activities
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Descurainia sophia 10 Activities
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Myosoton aquaticum 4 Activities
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Amaranthus retroflexus 1838 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: 357.13 | Molecular Weight (Monoisotopic): 355.9983 | AlogP: 3.75 | #Rotatable Bonds: 7 |
| Polar Surface Area: 71.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.55 | Np Likeness Score: -1.07 |
References
| 1. Cheng X, Ni H.. (2013) Weed control efficacy and winter wheat safety of a novel herbicide HW02, 43 [10.1016/j.cropro.2012.10.016] |
Source
Source(1):