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ID: ALA4798284
Max Phase: Preclinical
Molecular Formula: C21H23NO6
Molecular Weight: 385.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)C(Cc1ccc(N3CCOCC3)c(O)c1)OC2=O
Standard InChI: InChI=1S/C21H23NO6/c1-25-19-11-14-15(12-20(19)26-2)21(24)28-18(14)10-13-3-4-16(17(23)9-13)22-5-7-27-8-6-22/h3-4,9,11-12,18,23H,5-8,10H2,1-2H3
Standard InChI Key: RDTWMPVMOMQYFZ-UHFFFAOYSA-N
Associated Targets(Human)
ACHE Tclin Acetylcholinesterase (18204 Activities)
MAOA Tclin Monoamine oxidase A (11911 Activities)
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MAOB Tclin Monoamine oxidase B (8835 Activities)
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APP Tclin Amyloid-beta A4 protein (8510 Activities)
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Associated Targets(non-human)
ache Acetylcholinesterase (12221 Activities)
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Bche Butyrylcholinesterase (745 Activities)
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Plasma (10718 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 385.42 | Molecular Weight (Monoisotopic): 385.1525 | AlogP: 2.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.46 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.10 | CX Basic pKa: 0.23 | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.79 | Np Likeness Score: 0.26 |
References
| 1. Cao Z,Song Q,Yu G,Liu Z,Cong S,Tan Z,Deng Y. (2021) Novel 3-benzylidene/benzylphthalide Mannich base derivatives as potential multifunctional agents for the treatment of Alzheimer's disease., 35 [PMID:33640707] [10.1016/j.bmc.2021.116074] |
Source
Source(1):