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ID: ALA5275089
Max Phase: Preclinical
Molecular Formula: C25H26N2O2
Molecular Weight: 386.50
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-c2ccncc2)c1C(=O)N1CCC(O)(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C25H26N2O2/c1-19-6-5-9-22(21-10-14-26-15-11-21)23(19)24(28)27-16-12-25(29,13-17-27)18-20-7-3-2-4-8-20/h2-11,14-15,29H,12-13,16-18H2,1H3
Standard InChI Key: UDSJXTDBMPJQQF-UHFFFAOYSA-N
Associated Targets(Human)
CYP46A1 Tchem Cholesterol 24-hydroxylase (289 Activities)
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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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 |
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Properties
| Molecular Weight: 386.50 | Molecular Weight (Monoisotopic): 386.1994 | AlogP: 4.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.67 | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.73 | Np Likeness Score: -0.55 |
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):