| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4461348
Max Phase: Preclinical
Molecular Formula: C28H20N4O2
Molecular Weight: 444.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)C/C(=C\c1ccc(-c3cn(-c4ccnc5ccccc45)nn3)cc1)C2=O
Standard InChI: InChI=1S/C28H20N4O2/c1-34-22-10-11-23-20(16-22)15-21(28(23)33)14-18-6-8-19(9-7-18)26-17-32(31-30-26)27-12-13-29-25-5-3-2-4-24(25)27/h2-14,16-17H,15H2,1H3/b21-14+
Standard InChI Key: DHOJUCSPUCIZIW-KGENOOAVSA-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 444.49 | Molecular Weight (Monoisotopic): 444.1586 | AlogP: 5.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.90 | 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: 6.10 | CX LogP: 5.63 | CX LogD: 5.61 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.35 | Np Likeness Score: -0.86 |
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):