ID: ALA2253147
Max Phase: Preclinical
Molecular Formula: C15H26O2
Molecular Weight: 238.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCC(=O)OC1CC2CCC1(C)C2(C)C
Standard InChI: InChI=1S/C15H26O2/c1-5-6-7-13(16)17-12-10-11-8-9-15(12,4)14(11,2)3/h11-12H,5-10H2,1-4H3
Standard InChI Key: ILUAVCBOWYHFAI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 238.37 | Molecular Weight (Monoisotopic): 238.1933 | AlogP: 3.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.69 | Np Likeness Score: 1.73 |
| 1. Davidson MM, Perry NB, Larsen L, Green VC, Butler RC, Teulon DA.. (2008) 4-Pyridyl carbonyl compounds as thrips lures: effectiveness for Western flower thrips in y-tube bioassays., 56 (15): [PMID:18598035] [10.1021/jf800863t] |
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