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ID: ALA3099484
Max Phase: Preclinical
Molecular Formula: C17H21NO3
Molecular Weight: 287.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN([11CH3])C2
Standard InChI: InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1/i1-1
Standard InChI Key: ASUTZQLVASHGKV-CNRJTYMMSA-N
Associated Targets(non-human)
Brain 4203 Activities
Striatum 335 Activities
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Striatum 23 Activities
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Cerebellum 165 Activities
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Acetylcholinesterase 2577 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: 287.36 | Molecular Weight (Monoisotopic): 287.1521 | AlogP: 1.85 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.93 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.58 | CX LogP: 1.16 | CX LogD: -0.04 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: 2.11 |
References
| 1. Kimura H, Kawai T, Hamashima Y, Kawashima H, Miura K, Nakaya Y, Hirasawa M, Arimitsu K, Kajimoto T, Ohmomo Y, Ono M, Node M, Saji H.. (2014) Synthesis and evaluation of (-)- and (+)-[¹¹C]galanthamine as PET tracers for cerebral acetylcholinesterase imaging., 22 (1): [PMID:24315193] [10.1016/j.bmc.2013.11.026] |
Source
Source(1):