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ID: ALA2228805
Max Phase: Preclinical
Molecular Formula: C25H23ClO6
Molecular Weight: 454.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(C2=C(OC(=O)C(=O)Oc3ccc(Cl)cc3)C3(CCCC3)OC2=O)c(C)c1
Standard InChI: InChI=1S/C25H23ClO6/c1-14-12-15(2)19(16(3)13-14)20-21(25(32-22(20)27)10-4-5-11-25)31-24(29)23(28)30-18-8-6-17(26)7-9-18/h6-9,12-13H,4-5,10-11H2,1-3H3
Standard InChI Key: UBFQMBBYCIGVMY-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: 454.91 | Molecular Weight (Monoisotopic): 454.1183 | AlogP: 4.99 | #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: 7.10 | CX LogD: 7.10 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: 0.02 |
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):