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ID: ALA3676954
Max Phase: Preclinical
Molecular Formula: C12H15N3O3
Molecular Weight: 249.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=CNc1ccc(C(=O)N2CC3CNCC3C2)o1
Standard InChI: InChI=1S/C12H15N3O3/c16-7-14-11-2-1-10(18-11)12(17)15-5-8-3-13-4-9(8)6-15/h1-2,7-9,13H,3-6H2,(H,14,16)
Standard InChI Key: QQWMRABLJQZBIC-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: 249.27 | Molecular Weight (Monoisotopic): 249.1113 | AlogP: 0.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.58 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: 11.19 | CX LogP: -2.35 | CX LogD: -4.27 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: -0.68 |
References
| 1. (2014) Nicotinic acetylcholine receptor sub-type selective amides of diazabicycloalkanes, |
Source
Source(1):