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ID: ALA2228812
Max Phase: Preclinical
Molecular Formula: C27H29NO5
Molecular Weight: 447.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(C(=O)C(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC2)c1ccccc1
Standard InChI: InChI=1S/C27H29NO5/c1-5-28(20-11-7-6-8-12-20)24(29)26(31)32-23-22(21-18(3)15-17(2)16-19(21)4)25(30)33-27(23)13-9-10-14-27/h6-8,11-12,15-16H,5,9-10,13-14H2,1-4H3
Standard InChI Key: WXLYCQIGJVXZHL-UHFFFAOYSA-N
Associated Targets(non-human)
Mythimna separata 3306 Activities
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: 447.53 | Molecular Weight (Monoisotopic): 447.2046 | AlogP: 4.79 | #Rotatable Bonds: 4 |
| 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: 6.11 | CX LogD: 6.11 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.50 | Np Likeness Score: -0.32 |
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):