| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2229403
Max Phase: Preclinical
Molecular Formula: C7H12N4O3
Molecular Weight: 200.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)CCN1CCN/C1=N\[N+](=O)[O-]
Standard InChI: InChI=1S/C7H12N4O3/c1-6(12)2-4-10-5-3-8-7(10)9-11(13)14/h2-5H2,1H3,(H,8,9)
Standard InChI Key: GQBLDYOQWGEVSW-UHFFFAOYSA-N
Associated Targets(non-human)
Aphis gossypii 526 Activities
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: 200.20 | Molecular Weight (Monoisotopic): 200.0909 | AlogP: -0.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.84 | 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: -0.75 | CX LogD: -0.75 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.48 | Np Likeness Score: -0.58 |
References
| 1. Ohno I, Tomizawa M, Durkin KA, Casida JE, Kagabu S.. (2009) Neonicotinoid substituents forming a water bridge at the nicotinic acetylcholine receptor., 57 (6): [PMID:19253973] [10.1021/jf803985r] |
Source
Source(1):