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ID: ALA5218447
Max Phase: Preclinical
Molecular Formula: C26H30N2O5
Molecular Weight: 450.54
Associated Items:
Representations
Canonical SMILES: CN(CCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC(=O)NC2CCCC2)c1
Standard InChI: InChI=1S/C26H30N2O5/c1-28(14-5-15-31-22-12-10-20-11-13-25(29)33-24(20)17-22)18-19-6-4-9-23(16-19)32-26(30)27-21-7-2-3-8-21/h4,6,9-13,16-17,21H,2-3,5,7-8,14-15,18H2,1H3,(H,27,30)
Standard InChI Key: ZXMQJWJQVOCYQO-UHFFFAOYSA-N
Associated Targets(Human)
ACHE Tclin Acetylcholinesterase (18204 Activities)
BCHE Tclin Butyrylcholinesterase (7174 Activities)
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BCHE Tclin Cholinesterases; ACHE & BCHE (1222 Activities)
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Associated Targets(non-human)
Faah Anandamide amidohydrolase (3907 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: 450.54 | Molecular Weight (Monoisotopic): 450.2155 | AlogP: 4.72 | #Rotatable Bonds: 9 |
| Polar Surface Area: 81.01 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.60 | CX LogP: 4.28 | CX LogD: 3.06 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: -0.81 |
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):