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ID: ALA2323445
Max Phase: Preclinical
Molecular Formula: C18H23NO4
Molecular Weight: 317.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@@H]1C[C@@H]2C[C@H](OC(=O)Cc3ccccc3)C[C@@H]1N2C
Standard InChI: InChI=1S/C18H23NO4/c1-12(20)22-17-10-14-9-15(11-16(17)19(14)2)23-18(21)8-13-6-4-3-5-7-13/h3-7,14-17H,8-11H2,1-2H3/t14-,15-,16-,17+/m0/s1
Standard InChI Key: PQJZUIOEFRGPGF-LUKYLMHMSA-N
Associated Targets(non-human)
Muscarinic receptor M2 and M3 126 Activities
Muscarinic acetylcholine receptor M2 1011 Activities
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Muscarinic acetylcholine receptor M3 655 Activities
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Muscarinic receptor 2 115 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Muscarinic acetylcholine receptor M3 1154 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | 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: 317.39 | Molecular Weight (Monoisotopic): 317.1627 | AlogP: 1.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.25 | CX LogP: 1.60 | CX LogD: 0.70 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: 1.46 |
References
| 1. Wang ZP, Liu HZ, Zhu L, Hu YM, Cui YY, Niu YY, Lu Y, Chen HZ.. (2013) The effect of absolute configuration on activity, subtype selectivity (M3/M2) of 3α-acyloxy-6β-acetoxyltropane derivatives as muscarinic M3 receptor antagonists., 21 (5): [PMID:23375092] [10.1016/j.bmc.2012.12.052] |
Source
Source(1):