| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2287731
Max Phase: Preclinical
Molecular Formula: C21H24O3
Molecular Weight: 324.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C/C(=O)C1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC2
Standard InChI: InChI=1S/C21H24O3/c1-5-8-16(22)19-18(17-14(3)11-13(2)12-15(17)4)20(23)24-21(19)9-6-7-10-21/h5,8,11-12H,6-7,9-10H2,1-4H3/b8-5+
Standard InChI Key: YARQGUWCDRRZAI-VMPITWQZSA-N
Associated Targets(non-human)
Tetranychus cinnabarinus 1124 Activities
Aphis fabae 223 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mythimna separata 3306 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 324.42 | Molecular Weight (Monoisotopic): 324.1725 | AlogP: 4.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.37 | Molecular Species: | 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: 5.93 | CX LogD: 5.93 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: 0.52 |
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):