| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2271122
Max Phase: Preclinical
Molecular Formula: C10H14O4
Molecular Weight: 198.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C12C=CC(C(=O)O)(CC1)OO2
Standard InChI: InChI=1S/C10H14O4/c1-7(2)9-3-5-10(6-4-9,8(11)12)14-13-9/h3,5,7H,4,6H2,1-2H3,(H,11,12)
Standard InChI Key: JQMJSRWLLLSVNV-UHFFFAOYSA-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: 198.22 | Molecular Weight (Monoisotopic): 198.0892 | AlogP: 1.52 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.76 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.75 | CX Basic pKa: | CX LogP: 2.06 | CX LogD: -1.22 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.54 | Np Likeness Score: 2.07 |
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):