| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4472986
Max Phase: Preclinical
Molecular Formula: C18H20N4O
Molecular Weight: 308.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccccc1)c1cncc(N2CC3CC(C2)N3)c1
Standard InChI: InChI=1S/C18H20N4O/c23-18(20-8-13-4-2-1-3-5-13)14-6-17(10-19-9-14)22-11-15-7-16(12-22)21-15/h1-6,9-10,15-16,21H,7-8,11-12H2,(H,20,23)
Standard InChI Key: QQNNXZCVTLITFZ-UHFFFAOYSA-N
Associated Targets(Human)
Neuronal acetylcholine receptor; alpha3/beta4 2283 Activities
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: 308.38 | Molecular Weight (Monoisotopic): 308.1637 | AlogP: 1.56 | #Rotatable Bonds: 4 |
| 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: 13.93 | CX Basic pKa: 9.12 | CX LogP: 1.13 | CX LogD: -0.58 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.90 | Np Likeness Score: -1.15 |
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):