| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2289468
Max Phase: Preclinical
Molecular Formula: C7H11O5P
Molecular Weight: 206.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COP(=O)(OC)C(O)c1ccco1
Standard InChI: InChI=1S/C7H11O5P/c1-10-13(9,11-2)7(8)6-4-3-5-12-6/h3-5,7-8H,1-2H3
Standard InChI Key: IWDMNJORIIZYBM-UHFFFAOYSA-N
Associated Targets(non-human)
Brassica rapa subsp. oleifera 1696 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 206.13 | Molecular Weight (Monoisotopic): 206.0344 | AlogP: 1.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.84 | CX Basic pKa: | CX LogP: 0.33 | CX LogD: 0.33 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.76 | Np Likeness Score: -0.54 |
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):