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ID: ALA2229775
Max Phase: Preclinical
Molecular Formula: C6H11N3O3
Molecular Weight: 173.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])/C=C1\NCCN1CCO
Standard InChI: InChI=1S/C6H11N3O3/c10-4-3-8-2-1-7-6(8)5-9(11)12/h5,7,10H,1-4H2/b6-5+
Standard InChI Key: KCAVISIDSPWHEB-AATRIKPKSA-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: 173.17 | Molecular Weight (Monoisotopic): 173.0800 | AlogP: -1.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.28 | CX LogP: -0.67 | CX LogD: -0.67 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.42 | Np Likeness Score: -0.36 |
References
| 1. Wakita T.. (2011) Molecular design of dinotefuran with unique insecticidal properties., 59 (7): [PMID:20919736] [10.1021/jf1030778] |
Source
Source(1):