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ID: ALA3676987
Max Phase: Preclinical
Molecular Formula: C13H17FN2O2
Molecular Weight: 252.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(F)c(C(=O)N2CC3CNCC(C3)C2)o1
Standard InChI: InChI=1S/C13H17FN2O2/c1-8-2-11(14)12(18-8)13(17)16-6-9-3-10(7-16)5-15-4-9/h2,9-10,15H,3-7H2,1H3
Standard InChI Key: HQBZVCMGBISGLU-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: 252.29 | Molecular Weight (Monoisotopic): 252.1274 | AlogP: 1.41 | #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: 10.26 | CX LogP: 0.31 | CX LogD: -2.40 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.82 | Np Likeness Score: -0.81 |
References
| 1. (2014) Nicotinic acetylcholine receptor sub-type selective amides of diazabicycloalkanes, |
Source
Source(1):