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ID: ALA5276123
Max Phase: Preclinical
Molecular Formula: C25H25N5O
Molecular Weight: 411.51
Associated Items:
Representations
Canonical SMILES: c1cncc(C[C@H]2[C@H](Oc3ccc(-c4ccc5[nH]ccc5c4)nn3)C3CCN2CC3)c1
Standard InChI: InChI=1S/C25H25N5O/c1-2-17(16-26-10-1)14-23-25(18-8-12-30(23)13-9-18)31-24-6-5-22(28-29-24)19-3-4-21-20(15-19)7-11-27-21/h1-7,10-11,15-16,18,23,25,27H,8-9,12-14H2/t23-,25+/m0/s1
Standard InChI Key: ALGQHHHCUISTSF-UKILVPOCSA-N
Associated Targets(Human)
Neuronal acetylcholine receptor protein alpha-7 subunit 3524 Activities
Neuronal acetylcholine receptor; alpha4/beta2 3972 Activities
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Neuronal acetylcholine receptor; alpha3/beta4 2283 Activities
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Associated Targets(non-human)
Cavia porcellus 23802 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 411.51 | Molecular Weight (Monoisotopic): 411.2059 | AlogP: 4.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.93 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.22 | CX LogP: 3.58 | CX LogD: 2.69 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: -0.56 |
References
| 1. Mazurov A, Ho J, Low T, Hoeng J.. (2023) Novel α7 nicotinic acetylcholine receptor modulators as potential antitussive agents., 80 [PMID:36395996] [10.1016/j.bmcl.2022.129067] |
| 2. Mazurov A, Ho J, Low T, Hoeng J.. (2023) Novel α7 nicotinic acetylcholine receptor modulators as potential antitussive agents., 80 [PMID:36395996] [10.1016/j.bmcl.2022.129067] |
Source
Source(1):