ID: ALA5181207
Chembl Id: CHEMBL5181207
PubChem CID: 132250324
Max Phase: Preclinical
Molecular Formula: C24H26N4O2
Molecular Weight: 402.50
Associated Items:
Canonical SMILES: O=C(N/N=C/c1ccccn1)c1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1
Standard InChI: InChI=1S/C24H26N4O2/c29-22(27-24-12-16-9-17(13-24)11-18(10-16)14-24)19-4-6-20(7-5-19)23(30)28-26-15-21-3-1-2-8-25-21/h1-8,15-18H,9-14H2,(H,27,29)(H,28,30)/b26-15+
Standard InChI Key: IZYCDNUJZPPTGR-CVKSISIWSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 402.50 | Molecular Weight (Monoisotopic): 402.2056 | AlogP: 3.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.10 | CX Basic pKa: 3.05 | CX LogP: 3.59 | CX LogD: 3.58 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.59 | Np Likeness Score: -1.39 |
| 1. Kumar N, Kumar V, Anand P, Kumar V, Ranjan Dwivedi A, Kumar V.. (2022) Advancements in the development of multi-target directed ligands for the treatment of Alzheimer's disease., 61 [PMID:35398739] [10.1016/j.bmc.2022.116742] |
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