| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269818
Max Phase: Preclinical
Molecular Formula: C9H13ClN4O2S
Molecular Weight: 276.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(Cc1cnc(Cl)s1)/C(=C/[N+](=O)[O-])NC
Standard InChI: InChI=1S/C9H13ClN4O2S/c1-3-13(8(11-2)6-14(15)16)5-7-4-12-9(10)17-7/h4,6,11H,3,5H2,1-2H3/b8-6+
Standard InChI Key: ADCNCRGCZHWZAS-SOFGYWHQSA-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: 276.75 | Molecular Weight (Monoisotopic): 276.0448 | AlogP: 1.91 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.48 | CX LogP: 1.98 | CX LogD: 1.98 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.63 | Np Likeness Score: -1.47 |
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):