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ID: ALA5272544
Max Phase: Preclinical
Molecular Formula: C27H27ClN4O2
Molecular Weight: 474.99
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5cccc(Cl)c5)CC4)c3)n2)cn1
Standard InChI: InChI=1S/C27H27ClN4O2/c1-19-8-9-23(16-29-19)26-30-27(34-31-26)22-5-3-7-25(15-22)33-18-20-10-12-32(13-11-20)17-21-4-2-6-24(28)14-21/h2-9,14-16,20H,10-13,17-18H2,1H3
Standard InChI Key: PWCVVXOCMDDQGK-UHFFFAOYSA-N
Associated Targets(non-human)
Acetylcholinesterase 12221 Activities
Cholinesterase 8742 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 474.99 | Molecular Weight (Monoisotopic): 474.1823 | AlogP: 6.05 | #Rotatable Bonds: 7 |
| Polar Surface Area: 64.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.11 | CX LogP: 5.72 | CX LogD: 4.93 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.32 | Np Likeness Score: -1.91 |
References
| 1. Wang Y, Xiong B, Lin H, Li Q, Yang H, Qiao Y, Li Q, Xu Z, Lyu W, Qu W, Liu W, Chen Y, Feng F, Sun H.. (2022) Design, synthesis and evaluation of fused hybrids with acetylcholinesterase inhibiting and Nrf2 activating functions for Alzheimer's disease., 244 [PMID:36223681] [10.1016/j.ejmech.2022.114806] |
Source
Source(1):