| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4469361
Max Phase: Preclinical
Molecular Formula: C17H16N6O2
Molecular Weight: 336.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC(=O)NNC(=O)n1nc(-c2ccccc2)nc1-c1ccccc1
Standard InChI: InChI=1S/C17H16N6O2/c1-18-16(24)20-21-17(25)23-15(13-10-6-3-7-11-13)19-14(22-23)12-8-4-2-5-9-12/h2-11H,1H3,(H,21,25)(H2,18,20,24)
Standard InChI Key: BUSJZTIMYICBNL-UHFFFAOYSA-N
Associated Targets(Human)
Acetylcholine receptor protein epsilon chain 95 Activities
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: 336.36 | Molecular Weight (Monoisotopic): 336.1335 | AlogP: 2.01 | #Rotatable Bonds: 2 |
| Polar Surface Area: 100.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.64 | CX Basic pKa: | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -1.53 |
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):