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ID: ALA3676955
Max Phase: Preclinical
Molecular Formula: C12H16N2O3
Molecular Weight: 236.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccoc1C(=O)N1CC2CNCC2C1
Standard InChI: InChI=1S/C12H16N2O3/c1-16-10-2-3-17-11(10)12(15)14-6-8-4-13-5-9(8)7-14/h2-3,8-9,13H,4-7H2,1H3
Standard InChI Key: MKFVMQOFGNUCLF-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: 236.27 | Molecular Weight (Monoisotopic): 236.1161 | AlogP: 0.58 | #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: 11.17 | CX LogP: -0.64 | CX LogD: -3.77 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.82 | Np Likeness Score: -0.53 |
References
| 1. (2014) Nicotinic acetylcholine receptor sub-type selective amides of diazabicycloalkanes, |
Source
Source(1):