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ID: ALA175006
Max Phase: Preclinical
Molecular Formula: C10H17NO2
Molecular Weight: 183.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1OCC2(CN3CCC2CC3)O1
Standard InChI: InChI=1S/C10H17NO2/c1-8-12-7-10(13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3
Standard InChI Key: NUCNXJPAVKOMRW-UHFFFAOYSA-N
Associated Targets(Human)
Muscarinic acetylcholine receptors; M1 & M2 498 Activities
Associated Targets(non-human)
Muscarinic acetylcholine receptor M2 1011 Activities
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Muscarinic acetylcholine receptor M1 3437 Activities
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Rattus norvegicus 775804 Activities
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Cavia porcellus 23802 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: 183.25 | Molecular Weight (Monoisotopic): 183.1259 | AlogP: 0.84 | #Rotatable Bonds: 0 |
| Polar Surface Area: 21.70 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.66 | CX LogP: 0.55 | CX LogD: -0.74 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.56 | Np Likeness Score: 1.78 |
References
| 1. Saunders J, Showell GA, Baker R, Freedman SB, Hill D, McKnight A, Newberry N, Salamone JD, Hirshfield J, Springer JP.. (1987) Synthesis and characterization of all four isomers of the muscarinic agonist 2'-methylspiro[1-azabicyclo[2.2.2]octane-3,4'-[1,3]dioxolane]., 30 (6): [PMID:3585909] [10.1021/jm00389a003] |
Source
Source(1):