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ID: ALA1947062
Max Phase: Preclinical
Molecular Formula: C22H25NO5
Molecular Weight: 383.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CC(O)c1cc(O)cc(O)c1)c1ccccc1
Standard InChI: InChI=1S/C22H25NO5/c24-18-8-15(9-19(25)12-18)21(26)13-23-16-6-7-17(23)11-20(10-16)28-22(27)14-4-2-1-3-5-14/h1-5,8-9,12,16-17,20-21,24-26H,6-7,10-11,13H2/t16-,17+,20+,21?
Standard InChI Key: NVMXPYIQUOIQFV-DXEPCULOSA-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: 383.44 | Molecular Weight (Monoisotopic): 383.1733 | AlogP: 2.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.18 | CX Basic pKa: 8.37 | CX LogP: 2.65 | CX LogD: 1.91 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: 0.49 |
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):