| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282648
Max Phase: Preclinical
Molecular Formula: C12H13F3N4O2S
Molecular Weight: 334.32
Associated Items:
Representations
Canonical SMILES: Nc1nc(C(=O)N2N=C3CCCCC3C2(O)C(F)(F)F)cs1
Standard InChI: InChI=1S/C12H13F3N4O2S/c13-12(14,15)11(21)6-3-1-2-4-7(6)18-19(11)9(20)8-5-22-10(16)17-8/h5-6,21H,1-4H2,(H2,16,17)
Standard InChI Key: VENRDHOMCDRNAK-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: 334.32 | Molecular Weight (Monoisotopic): 334.0711 | AlogP: 1.98 | #Rotatable Bonds: 1 |
| Polar Surface Area: 91.81 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.97 | CX Basic pKa: 1.79 | CX LogP: 2.50 | CX LogD: 2.48 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.82 | Np Likeness Score: -0.97 |
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):