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ID: ALA4754258
Max Phase: Preclinical
Molecular Formula: C22H25NO5
Molecular Weight: 383.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)C(Cc1ccc(N3CCCCC3)c(O)c1)OC2=O
Standard InChI: InChI=1S/C22H25NO5/c1-26-20-12-15-16(13-21(20)27-2)22(25)28-19(15)11-14-6-7-17(18(24)10-14)23-8-4-3-5-9-23/h6-7,10,12-13,19,24H,3-5,8-9,11H2,1-2H3
Standard InChI Key: DDQVHKCSUCNUMA-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: 383.44 | Molecular Weight (Monoisotopic): 383.1733 | AlogP: 3.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.12 | CX Basic pKa: 4.34 | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.79 | Np Likeness Score: 0.44 |
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):