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ID: ALA3676977
Max Phase: Preclinical
Molecular Formula: C12H17N3O2
Molecular Weight: 235.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1coc(C(=O)N2CC3CNCC(C3)C2)c1
Standard InChI: InChI=1S/C12H17N3O2/c13-10-2-11(17-7-10)12(16)15-5-8-1-9(6-15)4-14-3-8/h2,7-9,14H,1,3-6,13H2
Standard InChI Key: WYQZCYKTGAIARY-UHFFFAOYSA-N
Associated Targets(Human)
Neuronal acetylcholine receptor protein alpha-4 subunit 1265 Activities
Associated Targets(non-human)
Neuronal acetylcholine receptor protein alpha-4 subunit 85 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 235.29 | Molecular Weight (Monoisotopic): 235.1321 | AlogP: 0.54 | #Rotatable Bonds: 1 |
| Polar Surface Area: 71.50 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.26 | CX LogP: -0.86 | CX LogD: -3.57 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.75 | Np Likeness Score: -0.55 |
References
| 1. (2014) Nicotinic acetylcholine receptor sub-type selective amides of diazabicycloalkanes, |
Source
Source(1):