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ID: ALA3676965
Max Phase: Preclinical
Molecular Formula: C13H14N2O2
Molecular Weight: 230.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#Cc1ccc(C(=O)N2CC3CNCC3C2)o1
Standard InChI: InChI=1S/C13H14N2O2/c1-2-11-3-4-12(17-11)13(16)15-7-9-5-14-6-10(9)8-15/h1,3-4,9-10,14H,5-8H2
Standard InChI Key: XDMPGAKWWLCIAA-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: 230.27 | Molecular Weight (Monoisotopic): 230.1055 | AlogP: 0.55 | #Rotatable Bonds: 1 |
| Polar Surface Area: 45.48 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.17 | CX LogP: -0.41 | CX LogD: -3.54 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.72 | Np Likeness Score: -0.90 |
References
| 1. (2014) Nicotinic acetylcholine receptor sub-type selective amides of diazabicycloalkanes, |
Source
Source(1):