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ID: ALA4533685
Max Phase: Preclinical
Molecular Formula: C25H31N5S
Molecular Weight: 433.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1cc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)ccc1CN1CCCCC1
Standard InChI: InChI=1S/C25H31N5S/c1-2-12-28(13-3-1)16-19-4-6-21(7-5-19)24-8-9-25(31-24)22-17-30(27-26-22)23-18-29-14-10-20(23)11-15-29/h4-9,17,20,23H,1-3,10-16,18H2/t23-/m0/s1
Standard InChI Key: QLADKQSPDYCWLO-QHCPKHFHSA-N
Associated Targets(Human)
Serotonin 3a (5-HT3a) receptor 3366 Activities
Neuronal acetylcholine receptor; alpha4/beta2 3972 Activities
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Neuronal acetylcholine receptor protein alpha-7 subunit 3524 Activities
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SH-SY5Y 11521 Activities
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Associated Targets(non-human)
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: 433.63 | Molecular Weight (Monoisotopic): 433.2300 | AlogP: 4.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.19 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.55 | CX LogP: 4.64 | CX LogD: 0.96 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.57 | Np Likeness Score: -1.10 |
References
| 1. Ouach A, Vercouillie J, Bertrand E, Rodrigues N, Pin F, Serriere S, Boiaryna L, Chartier A, Percina N, Tangpong P, Gulhan Z, Mothes C, Deloye JB, Guilloteau D, Page G, Suzenet F, Buron F, Chalon S, Routier S.. (2019) Bis(het)aryl-1,2,3-triazole quinuclidines as α7 nicotinic acetylcholine receptor ligands: Synthesis, structure affinity relationships, agonism activity, [18F]-radiolabeling and PET study in rats., 179 [PMID:31271958] [10.1016/j.ejmech.2019.06.049] |
Source
Source(1):