| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269817
Max Phase: Preclinical
Molecular Formula: C9H13ClN6O2S
Molecular Weight: 304.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CN(C)/C(=N\[N+](=O)[O-])N(Cc2cnc(Cl)s2)C1
Standard InChI: InChI=1S/C9H13ClN6O2S/c1-13-5-14(2)9(12-16(17)18)15(6-13)4-7-3-11-8(10)19-7/h3H,4-6H2,1-2H3/b12-9+
Standard InChI Key: NRPCZWUIOZTKHN-FMIVXFBMSA-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: 304.76 | Molecular Weight (Monoisotopic): 304.0509 | AlogP: 0.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.11 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.46 | CX LogP: 1.13 | CX LogD: 1.13 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.61 | Np Likeness Score: -0.82 |
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):