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ID: ALA1947060
Max Phase: Preclinical
Molecular Formula: C23H28NO3+
Molecular Weight: 366.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+]1(C[C@H](O)c2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2
Standard InChI: InChI=1S/C23H28NO3/c1-24(16-22(25)17-8-4-2-5-9-17)19-12-13-20(24)15-21(14-19)27-23(26)18-10-6-3-7-11-18/h2-11,19-22,25H,12-16H2,1H3/q+1/t19-,20+,21+,22-,24?/m0/s1
Standard InChI Key: UOBMQJGLFUHOEX-JBYSATMRSA-N
Associated Targets(Human)
Neuronal acetylcholine receptor protein alpha-7 subunit 3524 Activities
Neuronal acetylcholine receptor; alpha4/beta2 3972 Activities
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Associated Targets(non-human)
Acetylcholine-binding protein 240 Activities
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Soluble acetylcholine receptor 39 Activities
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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: 366.48 | Molecular Weight (Monoisotopic): 366.2064 | AlogP: 3.72 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.75 | CX Basic pKa: | CX LogP: -0.54 | CX LogD: -0.54 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: 0.47 |
References
| 1. Edink E, Akdemir A, Jansen C, van Elk R, Zuiderveld O, de Kanter FJ, van Muijlwijk-Koezen JE, Smit AB, Leurs R, de Esch IJ.. (2012) Structure-based design, synthesis and structure-activity relationships of dibenzosuberyl- and benzoate-substituted tropines as ligands for acetylcholine-binding protein., 22 (3): [PMID:22243960] [10.1016/j.bmcl.2011.12.008] |
Source
Source(1):