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ID: ALA1947206
Max Phase: Preclinical
Molecular Formula: C22H25NO3
Molecular Weight: 351.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CCc1cccc(O)c1)c1ccccc1
Standard InChI: InChI=1S/C22H25NO3/c24-20-8-4-5-16(13-20)11-12-23-18-9-10-19(23)15-21(14-18)26-22(25)17-6-2-1-3-7-17/h1-8,13,18-19,21,24H,9-12,14-15H2/t18-,19+,21+
Standard InChI Key: NNGQTBXHBXQGOX-KXTWHKPSSA-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: 351.45 | Molecular Weight (Monoisotopic): 351.1834 | AlogP: 3.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.77 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.15 | CX Basic pKa: 9.21 | CX LogP: 3.90 | CX LogD: 2.36 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.83 | Np Likeness Score: 0.28 |
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):