| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272278
Max Phase: Preclinical
Molecular Formula: C14H13NO2
Molecular Weight: 227.26
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc(C)ccc1-c1ccncc1
Standard InChI: InChI=1S/C14H13NO2/c1-10-3-4-12(11-5-7-15-8-6-11)13(9-10)14(16)17-2/h3-9H,1-2H3
Standard InChI Key: GJXTWMADTUIRAH-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: 227.26 | Molecular Weight (Monoisotopic): 227.0946 | AlogP: 2.84 | #Rotatable Bonds: 2 |
| Polar Surface Area: 39.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.65 | CX LogP: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.74 | Np Likeness Score: -0.62 |
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):