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ID: ALA3676966
Max Phase: Preclinical
Molecular Formula: C12H13N3O2
Molecular Weight: 231.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [C-]#[N+]c1ccc(C(=O)N2CC3CNCC3C2)o1
Standard InChI: InChI=1S/C12H13N3O2/c1-13-11-3-2-10(17-11)12(16)15-6-8-4-14-5-9(8)7-15/h2-3,8-9,14H,4-7H2
Standard InChI Key: KBNLZMWQUFOZRC-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: 231.25 | Molecular Weight (Monoisotopic): 231.1008 | AlogP: 1.12 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.84 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.17 | CX LogP: -2.66 | CX LogD: -2.81 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.74 | Np Likeness Score: -0.34 |
References
| 1. (2014) Nicotinic acetylcholine receptor sub-type selective amides of diazabicycloalkanes, |
Source
Source(1):