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ID: ALA2287730
Max Phase: Preclinical
Molecular Formula: C20H22O3
Molecular Weight: 310.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(=O)C1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC2
Standard InChI: InChI=1S/C20H22O3/c1-5-15(21)18-17(16-13(3)10-12(2)11-14(16)4)19(22)23-20(18)8-6-7-9-20/h5,10-11H,1,6-9H2,2-4H3
Standard InChI Key: VFKHLINECLXDDK-UHFFFAOYSA-N
Associated Targets(non-human)
Aphis fabae 223 Activities
Mythimna separata 3306 Activities
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Tetranychus cinnabarinus 1124 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 310.39 | Molecular Weight (Monoisotopic): 310.1569 | AlogP: 3.99 | #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: 5.54 | CX LogD: 5.54 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: 0.39 |
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):