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ID: ALA2229768
Max Phase: Preclinical
Molecular Formula: C10H18N4O3
Molecular Weight: 242.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])/N=C1\NCCN1CCC1CCCCO1
Standard InChI: InChI=1S/C10H18N4O3/c15-14(16)12-10-11-5-7-13(10)6-4-9-3-1-2-8-17-9/h9H,1-8H2,(H,11,12)
Standard InChI Key: UUQCBIAVKPSRBQ-UHFFFAOYSA-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 |
|---|
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: 242.28 | Molecular Weight (Monoisotopic): 242.1379 | AlogP: 0.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.00 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.13 | CX LogD: 0.13 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.57 | Np Likeness Score: -0.58 |
References
| 1. Wakita T.. (2011) Molecular design of dinotefuran with unique insecticidal properties., 59 (7): [PMID:20919736] [10.1021/jf1030778] |
Source
Source(1):