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CLACYFOS
ID: ALA2227911
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)COc1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C12H15Cl2O6P/c1-8(21(16,17-2)18-3)20-12(15)7-19-11-5-4-9(13)6-10(11)14/h4-6,8H,7H2,1-3H3
Standard InChI Key: UUHXXNQVWVFJLW-UHFFFAOYSA-N
Associated Targets(non-human)
Eclipta prostrata 267 Activities
Amaranthus retroflexus 1838 Activities
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Brassica juncea 453 Activities
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Digitaria sanguinalis 1594 Activities
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Setaria viridis 435 Activities
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Echinochloa crus-galli 3685 Activities
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Abutilon theophrasti 831 Activities
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Pyruvate dehydrogenase complex 29 Activities
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Pyruvate dehydrogenase complex 32 Activities
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Oryza sativa 2923 Activities
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Zea mays 820 Activities
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Triticum aestivum 1582 Activities
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Daucus carota 50 Activities
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Brassica rapa subsp. oleifera 1696 Activities
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Medicago sativa 511 Activities
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Portulaca oleracea 78 Activities
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Cardamine hirsuta 7 Activities
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Xanthium strumarium 250 Activities
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Chenopodium album 769 Activities
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Amaranthus spinosus 82 Activities
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Cucumis sativus 803 Activities
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Brassica napus 1186 Activities
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Pisum sativum 62 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: -0.98 |
References
| 1. He HW, Yuan JL, Peng H, Chen T, Shen P, Wan SQ, Li Y, Tan HL, He YH, He JB, Li Y.. (2011) Studies of O,O-dimethyl α-(2,4-dichlorophenoxyacetoxy)ethylphosphonate (HW02) as a new herbicide. 1. Synthesis and herbicidal activity of HW02 and analogues as novel inhibitors of pyruvate dehydrogenase complex., 59 (9): [PMID:21452831] [10.1021/jf104247w] |
| 2. Wang W, He HW, Zuo N, He HF, Peng H, Tan XS.. (2012) Synthesis and herbicidal activity of 2-(substituted phenoxyacetoxy)alkyl-5,5-dimethyl-1,3,2-dioxaphosphinan-2-one., 60 (31): [PMID:22816730] [10.1021/jf301829m] |
| 3. He H, Chen T, Li Y. (2007) Synthesis and herbicidal activity of alkyl 1-(3-trifluoromethylphenoxyacetoxy)-1-substituted methylphosphonates, 32 (1): [10.1584/jpestics.G06-05] |
| 4. 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):