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ID: ALA3676958
Max Phase: Preclinical
Molecular Formula: C11H15N3O2
Molecular Weight: 221.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1coc(C(=O)N2CC3CNCC3C2)c1
Standard InChI: InChI=1S/C11H15N3O2/c12-9-1-10(16-6-9)11(15)14-4-7-2-13-3-8(7)5-14/h1,6-8,13H,2-5,12H2
Standard InChI Key: YMTSIWYNURBYAS-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: 221.26 | Molecular Weight (Monoisotopic): 221.1164 | AlogP: 0.15 | #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: 11.17 | CX LogP: -1.31 | CX LogD: -4.44 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.71 | Np Likeness Score: -0.61 |
References
| 1. (2014) Nicotinic acetylcholine receptor sub-type selective amides of diazabicycloalkanes, |
Source
Source(1):