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ID: ALA3676983
Max Phase: Preclinical
Molecular Formula: C13H18N2O3
Molecular Weight: 250.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccoc1C(=O)N1CC2CNCC(C2)C1
Standard InChI: InChI=1S/C13H18N2O3/c1-17-11-2-3-18-12(11)13(16)15-7-9-4-10(8-15)6-14-5-9/h2-3,9-10,14H,4-8H2,1H3
Standard InChI Key: LKKPYPVHPIHTSP-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: 250.30 | Molecular Weight (Monoisotopic): 250.1317 | AlogP: 0.97 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.71 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.26 | CX LogP: -0.19 | CX LogD: -2.90 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.85 | Np Likeness Score: -0.48 |
References
| 1. (2014) Nicotinic acetylcholine receptor sub-type selective amides of diazabicycloalkanes, |
Source
Source(1):