| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269823
Max Phase: Preclinical
Molecular Formula: C9H10ClN5O3
Molecular Weight: 271.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])/N=C1\NCOCN1Cc1ccc(Cl)nc1
Standard InChI: InChI=1S/C9H10ClN5O3/c10-8-2-1-7(3-11-8)4-14-6-18-5-12-9(14)13-15(16)17/h1-3H,4-6H2,(H,12,13)
Standard InChI Key: RHEABVUOLZOFCR-UHFFFAOYSA-N
Associated Targets(non-human)
Nicotinic acetylcholine receptor alpha 5 subunit 134 Activities
Acetylcholine receptor subunit beta-like 2 115 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: 271.66 | Molecular Weight (Monoisotopic): 271.0472 | AlogP: 0.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.89 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.71 | CX LogD: 0.71 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.49 | Np Likeness Score: -0.96 |
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):