| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287726
Max Phase: Preclinical
Molecular Formula: C25H26O3
Molecular Weight: 374.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(C2=C(C(=O)c3ccccc3C)C3(CCCC3)OC2=O)c(C)c1
Standard InChI: InChI=1S/C25H26O3/c1-15-13-17(3)20(18(4)14-15)21-22(23(26)19-10-6-5-9-16(19)2)25(28-24(21)27)11-7-8-12-25/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3
Standard InChI Key: ANELZTXDVWEQLH-UHFFFAOYSA-N
Associated Targets(non-human)
Aphis fabae 223 Activities
Mythimna separata 3306 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tetranychus cinnabarinus 1124 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: 374.48 | Molecular Weight (Monoisotopic): 374.1882 | AlogP: 5.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.37 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.73 | CX LogD: 6.73 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: -0.09 |
References
| 1. Zhao JH, Wang ZC, Ji MH, Cheng JL, Zhu GN, Yu CM.. (2012) Synthesis and bioactivity evaluation of novel spiromesifen derivatives., 68 (1): [PMID:21997953] [10.1002/ps.2248] |
Source
Source(1):