| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5092649
Max Phase: Preclinical
Molecular Formula: C22H21FN4S
Molecular Weight: 392.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cn(-c2ccc(-c3csc(Nc4cc(C)c(C)cc4C)n3)cc2F)cn1
Standard InChI: InChI=1S/C22H21FN4S/c1-13-7-15(3)19(8-14(13)2)25-22-26-20(11-28-22)17-5-6-21(18(23)9-17)27-10-16(4)24-12-27/h5-12H,1-4H3,(H,25,26)
Standard InChI Key: XOWSLZXUMSYFQM-UHFFFAOYSA-N
Associated Targets(Human)
Gamma-secretase 4915 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 392.50 | Molecular Weight (Monoisotopic): 392.1471 | AlogP: 6.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.50 | CX Basic pKa: 5.85 | CX LogP: 6.37 | CX LogD: 6.36 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: -2.09 |
References
| 1. Bhattarai S, Liu L, Wolfe MS.. (2021) Discovery of aryl aminothiazole γ-secretase modulators with novel effects on amyloid β-peptide production., 54 [PMID:34767913] [10.1016/j.bmcl.2021.128446] |
Source
Source(1):