| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2289539
Max Phase: Preclinical
Molecular Formula: C18H24O3
Molecular Weight: 288.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(OC2CCCC2)cc2c(c1C)C=CC(C)(C)O2
Standard InChI: InChI=1S/C18H24O3/c1-12-14-9-10-18(2,3)21-15(14)11-16(17(12)19-4)20-13-7-5-6-8-13/h9-11,13H,5-8H2,1-4H3
Standard InChI Key: OZFNASMNVLDJPJ-UHFFFAOYSA-N
Associated Targets(non-human)
Oncopeltus fasciatus 71 Activities
Pieris brassicae 110 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: 288.39 | Molecular Weight (Monoisotopic): 288.1725 | AlogP: 4.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 27.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.43 | CX LogD: 4.43 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.82 | Np Likeness Score: 1.97 |
References
| 1. FONAGY A, TIMAR T, SEBOK P, DARVAS B, KULCSAR P, VARJAS L. (1991) Morphogenetic and Toxic Activity of Seven Novel 2, 2-Dimethylchromene Derivatives on Larvae of Oncopeltus fasciatus and Pieris brassicae, 16 (2): [10.1584/jpestics.16.267] |
Source
Source(1):