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ID: ALA321214
Max Phase: Preclinical
Molecular Formula: C22H25NO3
Molecular Weight: 351.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CC2CC1C[C@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
Standard InChI: InChI=1S/C22H25NO3/c1-23-15-16-12-19(23)14-20(13-16)26-21(24)22(25,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,19-20,25H,12-15H2,1H3/t16?,19?,20-/m1/s1
Standard InChI Key: XXWOCVWJOICKHA-RRWXTXHCSA-N
Associated Targets(Human)
Muscarinic acetylcholine receptor 1128 Activities
Associated Targets(non-human)
Cavia porcellus 23802 Activities
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Muscarinic acetylcholine receptor 3770 Activities
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Muscarinic acetylcholine receptor M2 1011 Activities
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Glutathione S-transferase theta 1 1 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: 2.95 | #Rotatable Bonds: 4 |
| 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: 11.07 | CX Basic pKa: 9.64 | CX LogP: 3.00 | CX LogD: 0.96 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.86 | Np Likeness Score: 0.17 |
References
| 1. Triggle DJ, Kwon YW, Abraham P, Pitner JB, Mascarella SW, Carroll FI.. (1991) Synthesis, molecular modeling studies, and muscarinic receptor activity of azaprophen analogues., 34 (11): [PMID:1956033] [10.1021/jm00115a003] |
Source
Source(1):