ID: ALA2229589
Max Phase: Preclinical
Molecular Formula: C17H32O2
Molecular Weight: 268.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCOC(=O)CCCCCCCCCCCCC
Standard InChI: InChI=1S/C17H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16-4-2/h4H,2-3,5-16H2,1H3
Standard InChI Key: FFXFQWSEFSLIKK-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: 268.44 | Molecular Weight (Monoisotopic): 268.2402 | AlogP: 5.42 | #Rotatable Bonds: 14 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.24 | CX LogD: 6.24 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.24 | Np Likeness Score: 0.24 |
| 1. Escribà M, Barbut M, Eras J, Canela R, Avilla J, Balcells M.. (2009) Synthesis of allyl esters of fatty acids and their ovicidal effect on Cydia pomonella (L.)., 57 (11): [PMID:19489625] [10.1021/jf900097j] |
Source(1):
