| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2229771
Max Phase: Preclinical
Molecular Formula: C8H15N3O3
Molecular Weight: 201.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCCN1CCN/C1=C\[N+](=O)[O-]
Standard InChI: InChI=1S/C8H15N3O3/c1-14-6-2-4-10-5-3-9-8(10)7-11(12)13/h7,9H,2-6H2,1H3/b8-7+
Standard InChI Key: GJARZTFLRVAIEM-BQYQJAHWSA-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 |
|---|
Laodelphax striatellus 278 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 201.23 | Molecular Weight (Monoisotopic): 201.1113 | AlogP: 0.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.78 | CX LogP: 0.04 | CX LogD: 0.04 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.39 | Np Likeness Score: -0.85 |
References
| 1. Wakita T.. (2011) Molecular design of dinotefuran with unique insecticidal properties., 59 (7): [PMID:20919736] [10.1021/jf1030778] |
Source
Source(1):