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ID: ALA2230231
Max Phase: Preclinical
Molecular Formula: C23H28N2O3
Molecular Weight: 380.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2)OC(C)C3)C(C)(C)C)c1
Standard InChI: InChI=1S/C23H28N2O3/c1-14-9-15(2)11-19(10-14)22(27)25(23(4,5)6)24-21(26)18-8-7-17-12-16(3)28-20(17)13-18/h7-11,13,16H,12H2,1-6H3,(H,24,26)
Standard InChI Key: CALDISSJISJPMY-UHFFFAOYSA-N
Associated Targets(non-human)
Ostrinia nubilalis 164 Activities
Plutella xylostella 1838 Activities
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Spodoptera exigua 540 Activities
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Mythimna separata 3306 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: 380.49 | Molecular Weight (Monoisotopic): 380.2100 | AlogP: 4.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.69 | CX Basic pKa: | CX LogP: 4.69 | CX LogD: 4.69 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.79 | Np Likeness Score: -0.45 |
References
| 1. Huang Z, Liu Y, Li Y, Xiong L, Cui Z, Song H, Liu H, Zhao Q, Wang Q.. (2011) Synthesis, crystal structures, insecticidal activities, and structure--activity relationships of novel N'-tert-Butyl-N'-substituted-benzoyl-N-[di(octa)hydro]benzofuran{(2,3-dihydro)benzo[1,3]([1,4])dioxine}carbohydrazide derivatives., 59 (2): [PMID:21175191] [10.1021/jf104196t] |
Source
Source(1):