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ID: ALA5219232
Max Phase: Preclinical
Molecular Formula: C32H40N4O4
Molecular Weight: 272.35
Associated Items:
Representations
Canonical SMILES: C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21.C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21
Standard InChI: InChI=1S/2C16H20N2O2/c2*1-4-10-17-15-9-7-12-6-8-13(11-14(12)15)20-16(19)18(3)5-2/h2*1,6,8,11,15,17H,5,7,9-10H2,2-3H3/t2*15-/m11/s1
Standard InChI Key: IKKZJZVPINEDJP-PZYGRECOSA-N
Associated Targets(Human)
Butyrylcholinesterase 7174 Activities
Monoamine oxidase A 11911 Activities
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Monoamine oxidase B 8835 Activities
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Acetylcholinesterase 18204 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 272.35 | Molecular Weight (Monoisotopic): 272.1525 | AlogP: 2.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.16 | CX LogP: 2.38 | CX LogD: 1.56 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.86 | Np Likeness Score: -0.67 |
References
| 1. Zhang H, Wang Y, Wang Y, Li X, Wang S, Wang Z.. (2022) Recent advance on carbamate-based cholinesterase inhibitors as potential multifunctional agents against Alzheimer's disease., 240 [PMID:35858523] [10.1016/j.ejmech.2022.114606] |
Source
Source(1):