ID: ALA97343
Max Phase: Preclinical
Molecular Formula: C9H9ClN8O2
Molecular Weight: 296.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [N-]=[N+]=Nc1cc(CN2CCN/C2=N\[N+](=O)[O-])cnc1Cl
Standard InChI: InChI=1S/C9H9ClN8O2/c10-8-7(14-16-11)3-6(4-13-8)5-17-2-1-12-9(17)15-18(19)20/h3-4H,1-2,5H2,(H,12,15)
Standard InChI Key: NBUHPUCUZWZCRU-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 296.68 | Molecular Weight (Monoisotopic): 296.0537 | AlogP: 1.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 132.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.04 | CX LogP: 0.95 | CX LogD: 0.84 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.23 | Np Likeness Score: -0.84 |
| 1. Zhang N, Tomizawa M, Casida JE.. (2002) Structural features of azidopyridinyl neonicotinoid probes conferring high affinity and selectivity for mammalian alpha4beta2 and Drosophila nicotinic receptors., 45 (13): [PMID:12061885] [10.1021/jm010508s] |
| 2. Kagabu S, Maienfisch P, Zhang A, Granda-Minones J, Haettenschwiler J, Kayser H, Maetzke T, Casida JE.. (2000) 5-Azidoimidacloprid and an acyclic analogue as candidate photoaffinity probes for mammalian and insect nicotinic acetylcholine receptors., 43 (26): [PMID:11150171] [10.1021/jm000240p] |
| 3. Nishimura K, Kiriyama K, Kagabu S. (2006) Quantitative structureactivity relationships of imidacloprid and its analogs with substituents at the C5 position on the pyridine ring in the neuroblocking activity, 31 (2): [10.1584/jpestics.31.110] |
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