| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5289080
Max Phase: Preclinical
Molecular Formula: C21H20N2O2
Molecular Weight: 332.40
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1OCC(=O)Nc1ccc(Nc2ccccc2)cc1
Standard InChI: InChI=1S/C21H20N2O2/c1-16-7-5-6-10-20(16)25-15-21(24)23-19-13-11-18(12-14-19)22-17-8-3-2-4-9-17/h2-14,22H,15H2,1H3,(H,23,24)
Standard InChI Key: CSAKPDAUAYJLDY-UHFFFAOYSA-N
Associated Targets(Human)
Huntingtin 19182 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 332.40 | Molecular Weight (Monoisotopic): 332.1525 | AlogP: 4.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 50.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.78 | CX Basic pKa: 0.71 | CX LogP: 4.68 | CX LogD: 4.68 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -1.39 |
References
| 1. Ahamad S, Bhat SA.. (2022) The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease., 65 (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799] |
Source
Source(1):