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ID: ALA94704
Max Phase: Preclinical
Molecular Formula: C17H18N2O3
Molecular Weight: 298.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(-c2cc(/C=C3\CN4CCC3CC4)on2)cc1O
Standard InChI: InChI=1S/C17H18N2O3/c20-16-2-1-12(8-17(16)21)15-9-14(22-18-15)7-13-10-19-5-3-11(13)4-6-19/h1-2,7-9,11,20-21H,3-6,10H2/b13-7+
Standard InChI Key: SYGSVYHTPYEUDG-NTUHNPAUSA-N
Associated Targets(Human)
Muscarinic acetylcholine receptor M1 12690 Activities
Muscarinic acetylcholine receptor M2 10671 Activities
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Muscarinic acetylcholine receptor M3 7750 Activities
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Associated Targets(non-human)
Acetylcholine receptor protein delta chain 49 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: 298.34 | Molecular Weight (Monoisotopic): 298.1317 | AlogP: 2.86 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.81 | CX Basic pKa: 7.68 | CX LogP: 2.02 | CX LogD: 1.76 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.83 | Np Likeness Score: 0.10 |
References
| 1. Choi KI, Cha JH, Cho YS, Pae AN, Jin C, Yook J, Cheon HG, Jeong D, Kong JY, Koh HY.. (1999) Binding affinities of 3-(3-phenylisoxazol-5-yl)methylidene-1-azabicycles to acetylcholine receptors., 9 (19): [PMID:10522693] [10.1016/s0960-894x(99)00477-1] |
Source
Source(1):