| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2287719
Max Phase: Preclinical
Molecular Formula: C27H32O3
Molecular Weight: 404.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1c(C)cc(OC2=C(c3c(C)cc(C)cc3C)C(=O)OC23CCCC3)cc1C
Standard InChI: InChI=1S/C27H32O3/c1-7-22-17(3)14-21(15-18(22)4)29-25-24(23-19(5)12-16(2)13-20(23)6)26(28)30-27(25)10-8-9-11-27/h12-15H,7-11H2,1-6H3
Standard InChI Key: FMLVLAAVMGPFPF-UHFFFAOYSA-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: 404.55 | Molecular Weight (Monoisotopic): 404.2351 | AlogP: 6.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 35.53 | 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: 8.14 | CX LogD: 8.14 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: 0.21 |
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):