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ID: ALA2289476
Max Phase: Preclinical
Molecular Formula: C15H16BrO7P
Molecular Weight: 419.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COP(=O)(OC)C(OC(=O)COc1ccc(Br)cc1)c1ccco1
Standard InChI: InChI=1S/C15H16BrO7P/c1-19-24(18,20-2)15(13-4-3-9-21-13)23-14(17)10-22-12-7-5-11(16)6-8-12/h3-9,15H,10H2,1-2H3
Standard InChI Key: KSWVAIUTIGWOFM-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: 419.16 | Molecular Weight (Monoisotopic): 417.9817 | AlogP: 4.15 | #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: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.47 | Np Likeness Score: -0.89 |
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):