| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274272
Max Phase: Preclinical
Molecular Formula: C9H10N2OS
Molecular Weight: 194.26
Associated Items:
Representations
Canonical SMILES: CN(C)c1nc2ccc(O)cc2s1
Standard InChI: InChI=1S/C9H10N2OS/c1-11(2)9-10-7-4-3-6(12)5-8(7)13-9/h3-5,12H,1-2H3
Standard InChI Key: PTSXJPLARKXKFV-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: 194.26 | Molecular Weight (Monoisotopic): 194.0514 | AlogP: 2.07 | #Rotatable Bonds: 1 |
| Polar Surface Area: 36.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.25 | CX Basic pKa: 2.85 | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.75 | Np Likeness Score: -1.79 |
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):