| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2271121
Max Phase: Preclinical
Molecular Formula: C12H16O4
Molecular Weight: 224.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@H]1C[C@@H]2OO[C@H]1C(OC(C)=O)=C2C
Standard InChI: InChI=1S/C12H16O4/c1-6(2)9-5-10-7(3)11(14-8(4)13)12(9)16-15-10/h9-10,12H,1,5H2,2-4H3/t9-,10+,12-/m1/s1
Standard InChI Key: SJYNFEXOOFNDQP-JFGNBEQYSA-N
Associated Targets(non-human)
Aphelenchoides besseyi 16 Activities
Meloidogyne incognita 862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 224.26 | Molecular Weight (Monoisotopic): 224.1049 | AlogP: 2.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 44.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.42 | CX LogD: 1.42 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.41 | Np Likeness Score: 1.71 |
References
| 1. Yen Y, Yeh M, Hsiao W. (2007) Synthesis and nematocidal activity of ascaridole derivatives against Meloidogyne incognita and Aphelenchoides besseyi, 32 (1): [10.1584/jpestics.G06-44] |
Source
Source(1):