| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285548
Max Phase: Preclinical
Molecular Formula: C18H19N3O
Molecular Weight: 293.37
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1C1=NN(C(=O)c2ccncc2)C(C)(C)C1
Standard InChI: InChI=1S/C18H19N3O/c1-13-6-4-5-7-15(13)16-12-18(2,3)21(20-16)17(22)14-8-10-19-11-9-14/h4-11H,12H2,1-3H3
Standard InChI Key: YQBXKJJOBGJGKY-UHFFFAOYSA-N
Associated Targets(Human)
CYP46A1 Tchem Cholesterol 24-hydroxylase (289 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: 293.37 | Molecular Weight (Monoisotopic): 293.1528 | AlogP: 3.42 | #Rotatable Bonds: 2 |
| Polar Surface Area: 45.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.98 | CX LogP: 2.96 | CX LogD: 2.96 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -0.90 |
References
| 1. Koike T, Yoshikawa M, Ando HK, Farnaby W, Nishi T, Watanabe E, Yano J, Miyamoto M, Kondo S, Ishii T, Kuroita T.. (2021) Discovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H)., 64 (16.0): [PMID:34387987] [10.1021/acs.jmedchem.1c00864] |
Source
Source(1):