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ID: ALA2228808
Max Phase: Preclinical
Molecular Formula: C25H33NO5
Molecular Weight: 427.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(C2=C(OC(=O)C(=O)N(C(C)C)C(C)C)C3(CCCC3)OC2=O)c(C)c1
Standard InChI: InChI=1S/C25H33NO5/c1-14(2)26(15(3)4)22(27)24(29)30-21-20(19-17(6)12-16(5)13-18(19)7)23(28)31-25(21)10-8-9-11-25/h12-15H,8-11H2,1-7H3
Standard InChI Key: DJRNDJOLLVRWQI-UHFFFAOYSA-N
Associated Targets(non-human)
Tetranychus cinnabarinus 1124 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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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: 427.54 | Molecular Weight (Monoisotopic): 427.2359 | AlogP: 4.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.91 | Molecular Species: NEUTRAL | 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: 5.64 | CX LogD: 5.64 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.53 | Np Likeness Score: 0.01 |
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):