| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5179682
Max Phase: Preclinical
Molecular Formula: C23H25FN6
Molecular Weight: 404.49
Associated Items:
Representations
Canonical SMILES: CCN1CCC(c2cc3c(F)cc(-c4cc(C)c5nc(C)cn5n4)cc3nn2)CC1
Standard InChI: InChI=1S/C23H25FN6/c1-4-29-7-5-16(6-8-29)20-12-18-19(24)10-17(11-22(18)27-26-20)21-9-14(2)23-25-15(3)13-30(23)28-21/h9-13,16H,4-8H2,1-3H3
Standard InChI Key: APXTULSKNLWAOS-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: 404.49 | Molecular Weight (Monoisotopic): 404.2125 | AlogP: 4.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.21 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.97 | CX LogP: 3.63 | CX LogD: 2.05 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -1.68 |
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):