ID: ALA2230043
Max Phase: Preclinical
Molecular Formula: C16H27F3O
Molecular Weight: 292.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC/C=C\CCCCCCCCCCC(=O)C(F)(F)F
Standard InChI: InChI=1S/C16H27F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(20)16(17,18)19/h3-4H,2,5-14H2,1H3/b4-3-
Standard InChI Key: VXHRRTDMUPBLQQ-ARJAWSKDSA-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: 292.38 | Molecular Weight (Monoisotopic): 292.2014 | AlogP: 5.99 | #Rotatable Bonds: 12 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.91 | CX LogD: 6.91 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.32 | Np Likeness Score: 0.69 |
| 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(1):
