ID: ALA2289466
Max Phase: Preclinical
Molecular Formula: C4H11O4P
Molecular Weight: 154.10
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COP(=O)(OC)C(C)O
Standard InChI: InChI=1S/C4H11O4P/c1-4(5)9(6,7-2)8-3/h4-5H,1-3H3
Standard InChI Key: KZHGNHTVCUWRKR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 154.10 | Molecular Weight (Monoisotopic): 154.0395 | AlogP: 0.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.69 | CX Basic pKa: | CX LogP: -0.40 | CX LogD: -0.40 |
| Aromatic Rings: 0 | Heavy Atoms: 9 | QED Weighted: 0.61 | Np Likeness Score: 0.18 |
| 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(1):
