| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2229766
Max Phase: Preclinical
Molecular Formula: C9H15N3O
Molecular Weight: 181.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\C#N)N(C)CC1CCOC1
Standard InChI: InChI=1S/C9H15N3O/c1-8(11-7-10)12(2)5-9-3-4-13-6-9/h9H,3-6H2,1-2H3/b11-8+
Standard InChI Key: NGGZUWLLIVCAQB-DHZHZOJOSA-N
Associated Targets(non-human)
Acetylcholine receptor subunit beta-like 2 115 Activities
Nephotettix cincticeps 805 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Properties
| Molecular Weight: 181.24 | Molecular Weight (Monoisotopic): 181.1215 | AlogP: 0.85 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.62 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.75 | CX LogP: -0.20 | CX LogD: -0.20 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.36 | Np Likeness Score: -0.78 |
References
| 1. Wakita T.. (2011) Molecular design of dinotefuran with unique insecticidal properties., 59 (7): [PMID:20919736] [10.1021/jf1030778] |
Source
Source(1):