| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269819
Max Phase: Preclinical
Molecular Formula: C11H15ClN6O2
Molecular Weight: 298.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CN(C)/C(=N\[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1
Standard InChI: InChI=1S/C11H15ClN6O2/c1-15-7-16(2)11(14-18(19)20)17(8-15)6-9-3-4-10(12)13-5-9/h3-5H,6-8H2,1-2H3/b14-11+
Standard InChI Key: JSQALCOPVQFHFG-SDNWHVSQSA-N
Associated Targets(non-human)
Acetylcholine receptor subunit beta-like 2 115 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: 298.73 | Molecular Weight (Monoisotopic): 298.0945 | AlogP: 0.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.11 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.05 | CX LogP: 1.03 | CX LogD: 1.03 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.47 | Np Likeness Score: -0.89 |
References
| 1. Zhang A, Kayser H, Maienfisch P, Casida JE.. (2000) Insect nicotinic acetylcholine receptor: conserved neonicotinoid specificity of [(3)H]imidacloprid binding site., 75 (3): [PMID:10936213] [10.1046/j.1471-4159.2000.751294.x] |
Source
Source(1):