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ID: ALA3676944
Max Phase: Preclinical
Molecular Formula: C19H18N2O2
Molecular Weight: 306.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(C#Cc2ccccc2)o1)N1CC2CNCC2C1
Standard InChI: InChI=1S/C19H18N2O2/c22-19(21-12-15-10-20-11-16(15)13-21)18-9-8-17(23-18)7-6-14-4-2-1-3-5-14/h1-5,8-9,15-16,20H,10-13H2
Standard InChI Key: NUBRAZSHSYLVMW-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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Neuronal acetylcholine receptor protein alpha-7 subunit 3047 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: 306.36 | Molecular Weight (Monoisotopic): 306.1368 | AlogP: 1.97 | #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: 1.56 | CX LogD: -1.57 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.82 | Np Likeness Score: -0.87 |
References
| 1. (2014) Nicotinic acetylcholine receptor sub-type selective amides of diazabicycloalkanes, |
Source
Source(1):