| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2289540
Max Phase: Preclinical
Molecular Formula: C17H24O3
Molecular Weight: 276.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)Oc1cc2c(c(C)c1OC)C=CC(C)(C)O2
Standard InChI: InChI=1S/C17H24O3/c1-7-11(2)19-15-10-14-13(12(3)16(15)18-6)8-9-17(4,5)20-14/h8-11H,7H2,1-6H3
Standard InChI Key: RQTQZGFLXKFQKP-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: 276.38 | Molecular Weight (Monoisotopic): 276.1725 | AlogP: 4.37 | #Rotatable Bonds: 4 |
| 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: 4.37 | CX LogD: 4.37 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.82 | Np Likeness Score: 1.56 |
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):