| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269081
Max Phase: Preclinical
Molecular Formula: C23H23N3O2
Molecular Weight: 373.46
Associated Items:
Representations
Canonical SMILES: O=C(c1ccccc1-c1ccncc1)N1CCC(O)(Cc2ccccn2)CC1
Standard InChI: InChI=1S/C23H23N3O2/c27-22(21-7-2-1-6-20(21)18-8-13-24-14-9-18)26-15-10-23(28,11-16-26)17-19-5-3-4-12-25-19/h1-9,12-14,28H,10-11,15-17H2
Standard InChI Key: IYZKEZCGMBARID-UHFFFAOYSA-N
Associated Targets(Human)
CYP46A1 Tchem Cholesterol 24-hydroxylase (289 Activities)
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 373.46 | Molecular Weight (Monoisotopic): 373.1790 | AlogP: 3.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.30 | CX LogP: 1.77 | CX LogD: 1.76 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.76 | Np Likeness Score: -0.97 |
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):