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ID: ALA2229773
Max Phase: Preclinical
Molecular Formula: C13H15N3O4
Molecular Weight: 277.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(OCCN1CCN/C1=C\[N+](=O)[O-])c1ccccc1
Standard InChI: InChI=1S/C13H15N3O4/c17-13(11-4-2-1-3-5-11)20-9-8-15-7-6-14-12(15)10-16(18)19/h1-5,10,14H,6-9H2/b12-10+
Standard InChI Key: LTLGXJSUHTUJPX-ZRDIBKRKSA-N
Associated Targets(non-human)
Acetylcholine receptor subunit beta-like 2 115 Activities
Nephotettix cincticeps 805 Activities
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Laodelphax striatellus 278 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 |
|---|
Properties
| Molecular Weight: 277.28 | Molecular Weight (Monoisotopic): 277.1063 | AlogP: 0.82 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.71 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.29 | CX LogP: 1.83 | CX LogD: 1.83 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.49 | Np Likeness Score: -0.68 |
References
| 1. Wakita T.. (2011) Molecular design of dinotefuran with unique insecticidal properties., 59 (7): [PMID:20919736] [10.1021/jf1030778] |
Source
Source(1):