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ID: ALA4441630
Max Phase: Preclinical
Molecular Formula: C17H17ClN4O
Molecular Weight: 328.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc(Cl)c1)c1cncc(N2CC3CC(C2)N3)c1
Standard InChI: InChI=1S/C17H17ClN4O/c18-12-2-1-3-13(5-12)21-17(23)11-4-16(8-19-7-11)22-9-14-6-15(10-22)20-14/h1-5,7-8,14-15,20H,6,9-10H2,(H,21,23)
Standard InChI Key: DJSUCHMXQOIATH-UHFFFAOYSA-N
Associated Targets(Human)
Neuronal acetylcholine receptor; alpha3/beta4 2283 Activities
Neuronal acetylcholine receptor; alpha4/beta2 3972 Activities
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Associated Targets(non-human)
Neuronal acetylcholine receptor; alpha4/beta2 3557 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: Unknown | 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: 328.80 | Molecular Weight (Monoisotopic): 328.1091 | AlogP: 2.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.26 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.12 | CX LogP: 2.03 | CX LogD: 0.32 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.91 | Np Likeness Score: -1.56 |
References
| 1. Murineddu G, Gotti C, Asproni B, Corona P, Martinello K, Plutino S, Fucile S, Temml V, Moretti M, Viani P, Schuster D, Piras S, Deligia F, Pinna GA.. (2019) Novel N-aryl nicotinamide derivatives: Taking stock on 3,6-diazabicyclo[3.1.1]heptanes as ligands for neuronal acetylcholine receptors., 180 [PMID:31299587] [10.1016/j.ejmech.2019.06.079] |
Source
Source(1):