| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4578759
Max Phase: Preclinical
Molecular Formula: C22H17FN4
Molecular Weight: 356.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Fc1cccc(Cn2cc(Cn3c4ccccc4c4ccccc43)nn2)c1
Standard InChI: InChI=1S/C22H17FN4/c23-17-7-5-6-16(12-17)13-26-14-18(24-25-26)15-27-21-10-3-1-8-19(21)20-9-2-4-11-22(20)27/h1-12,14H,13,15H2
Standard InChI Key: HZPJJQGXPYJSBA-UHFFFAOYSA-N
Associated Targets(Human)
Acetylcholine receptor protein epsilon chain 95 Activities
Butyrylcholinesterase 7174 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: 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: 356.40 | Molecular Weight (Monoisotopic): 356.1437 | AlogP: 4.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 35.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.08 | CX LogP: 5.03 | CX LogD: 5.03 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: -1.69 |
References
| 1. Xu M, Peng Y, Zhu L, Wang S, Ji J, Rakesh KP.. (2019) Triazole derivatives as inhibitors of Alzheimer's disease: Current developments and structure-activity relationships., 180 [PMID:31352246] [10.1016/j.ejmech.2019.07.059] |
Source
Source(1):