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ID: ALA2228811
Max Phase: Preclinical
Molecular Formula: C26H27NO5
Molecular Weight: 433.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(C2=C(OC(=O)C(=O)N(C)c3ccccc3)C3(CCCC3)OC2=O)c(C)c1
Standard InChI: InChI=1S/C26H27NO5/c1-16-14-17(2)20(18(3)15-16)21-22(26(32-24(21)29)12-8-9-13-26)31-25(30)23(28)27(4)19-10-6-5-7-11-19/h5-7,10-11,14-15H,8-9,12-13H2,1-4H3
Standard InChI Key: YVXAXUBXKPMDLT-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: 433.50 | Molecular Weight (Monoisotopic): 433.1889 | AlogP: 4.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.91 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.75 | CX LogD: 5.75 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -0.25 |
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):