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ID: ALA2228816
Max Phase: Preclinical
Molecular Formula: C21H24O6
Molecular Weight: 372.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC2
Standard InChI: InChI=1S/C21H24O6/c1-5-25-19(23)20(24)26-17-16(15-13(3)10-12(2)11-14(15)4)18(22)27-21(17)8-6-7-9-21/h10-11H,5-9H2,1-4H3
Standard InChI Key: RJPNOAAYSWJKBP-UHFFFAOYSA-N
Associated Targets(non-human)
Plutella xylostella 1838 Activities
Mythimna separata 3306 Activities
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Ostrinia nubilalis 164 Activities
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Helicoverpa armigera 708 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: 372.42 | Molecular Weight (Monoisotopic): 372.1573 | AlogP: 3.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.90 | Molecular Species: | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.19 | CX LogD: 5.19 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.46 | Np Likeness Score: 0.31 |
References
| 1. Liu Z, Lei Q, Li Y, Xiong L, Song H, Wang Q.. (2011) Design, synthesis, structure, and acaricidal/insecticidal activity of novel spirocyclic tetronic acid derivatives containing an oxalyl moiety., 59 (23): [PMID:22044426] [10.1021/jf203722z] |
Source
Source(1):