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ID: ALA1947061
Max Phase: Preclinical
Molecular Formula: C22H25NO4
Molecular Weight: 367.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CC(O)c1cccc(O)c1)c1ccccc1
Standard InChI: InChI=1S/C22H25NO4/c24-19-8-4-7-16(11-19)21(25)14-23-17-9-10-18(23)13-20(12-17)27-22(26)15-5-2-1-3-6-15/h1-8,11,17-18,20-21,24-25H,9-10,12-14H2/t17-,18+,20+,21?
Standard InChI Key: HNKCQIBPNBWSJP-QHGOKARQSA-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: 367.45 | Molecular Weight (Monoisotopic): 367.1784 | AlogP: 3.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.00 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.47 | CX Basic pKa: 8.67 | CX LogP: 2.96 | CX LogD: 1.93 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.79 | Np Likeness Score: 0.30 |
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):