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ID: ALA2228804
Max Phase: Preclinical
Molecular Formula: C25H24O6
Molecular Weight: 420.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(C2=C(OC(=O)C(=O)Oc3ccccc3)C3(CCCC3)OC2=O)c(C)c1
Standard InChI: InChI=1S/C25H24O6/c1-15-13-16(2)19(17(3)14-15)20-21(25(31-22(20)26)11-7-8-12-25)30-24(28)23(27)29-18-9-5-4-6-10-18/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3
Standard InChI Key: GRFHMUQJTPGAEI-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: 420.46 | Molecular Weight (Monoisotopic): 420.1573 | AlogP: 4.34 | #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: 6.49 | CX LogD: 6.49 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.42 | Np Likeness Score: 0.17 |
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):