| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3219577
Max Phase: Preclinical
Molecular Formula: C19H21F2N3
Molecular Weight: 329.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(F)c(NN=C2CCN(CCc3ccccc3)CC2)c1
Standard InChI: InChI=1S/C19H21F2N3/c20-16-6-7-18(21)19(14-16)23-22-17-9-12-24(13-10-17)11-8-15-4-2-1-3-5-15/h1-7,14,23H,8-13H2
Standard InChI Key: WQYXRWAJUARDIJ-UHFFFAOYSA-N
Associated Targets(Human)
Neuronal acetylcholine receptor protein alpha-7 subunit 3524 Activities
Associated Targets(non-human)
Acetylcholine-binding protein 240 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 329.39 | Molecular Weight (Monoisotopic): 329.1704 | AlogP: 4.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 27.63 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.92 | CX Basic pKa: 8.64 | CX LogP: 4.59 | CX LogD: 3.33 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: -1.63 |
References
| 1. de Kloe GE, Kool J, val Elk R, van Muijlwijk-Koezen JE, Smit AB, Lingeman H, Irth H, Niellsen WMA, de Esch JP.. (2011) Online parallel fragment screening and rapid hit exploration for nicotinic acetylcholine receptors., 2 (7): [10.1039/C1MD00031D] |
Source
Source(1):