| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2289541
Max Phase: Preclinical
Molecular Formula: C16H18O3
Molecular Weight: 258.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCOc1cc2c(c(C)c1OC)C=CC(C)(C)O2
Standard InChI: InChI=1S/C16H18O3/c1-6-9-18-14-10-13-12(11(2)15(14)17-5)7-8-16(3,4)19-13/h1,7-8,10H,9H2,2-5H3
Standard InChI Key: BQVBBUMCYMCPKM-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: 258.32 | Molecular Weight (Monoisotopic): 258.1256 | AlogP: 3.20 | #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: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.78 | Np Likeness Score: 1.32 |
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):