| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5195936
Max Phase: Preclinical
Molecular Formula: C24H28N4O3
Molecular Weight: 420.51
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(Oc2ccc(-c3ccc(-c4ccnc(O)c4)cc3O)nn2)CC(C)(C)N1
Standard InChI: InChI=1S/C24H28N4O3/c1-23(2)13-17(14-24(3,4)28-23)31-22-8-7-19(26-27-22)18-6-5-15(11-20(18)29)16-9-10-25-21(30)12-16/h5-12,17,28-29H,13-14H2,1-4H3,(H,25,30)
Standard InChI Key: LBBBRWUUNXGXNH-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: 420.51 | Molecular Weight (Monoisotopic): 420.2161 | AlogP: 4.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.39 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.19 | CX Basic pKa: 10.13 | CX LogP: 2.56 | CX LogD: 1.81 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.58 | Np Likeness Score: -0.46 |
References
| 1. Wang W, He S, Dong G, Sheng C.. (2022) Nucleic-Acid-Based Targeted Degradation in Drug Discovery., 65 (15.0): [PMID:35916496] [10.1021/acs.jmedchem.2c00875] |
| 2. 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):