| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2230041
Max Phase: Preclinical
Molecular Formula: C13H19F3O
Molecular Weight: 248.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C/C=C/CCCCCCC(=O)C(F)(F)F
Standard InChI: InChI=1S/C13H19F3O/c1-2-3-4-5-6-7-8-9-10-11-12(17)13(14,15)16/h2-5H,6-11H2,1H3/b3-2+,5-4+
Standard InChI Key: KIDZHAYBFBUNRV-MQQKCMAXSA-N
Associated Targets(non-human)
Cydia pomonella 354 Activities
Pheromone-degrading enzyme 3 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 248.29 | Molecular Weight (Monoisotopic): 248.1388 | AlogP: 4.59 | #Rotatable Bonds: 8 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.22 | CX LogD: 5.22 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.45 | Np Likeness Score: 1.05 |
References
| 1. Giner M, Sans A, Riba M, Bosch D, Gago R, Rayo J, Rosell G, Guerrero A.. (2009) Development and biological activity of a new antagonist of the pheromone of the codling moth Cydia pomonella., 57 (18): [PMID:19702270] [10.1021/jf901979k] |
Source
Source(1):