| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5091778
Max Phase: Preclinical
Molecular Formula: C21H18F2N4S
Molecular Weight: 396.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cn(-c2ccc(-c3csc(Nc4cc(F)c(C)cc4C)n3)cc2F)cn1
Standard InChI: InChI=1S/C21H18F2N4S/c1-12-6-13(2)18(8-16(12)22)25-21-26-19(10-28-21)15-4-5-20(17(23)7-15)27-9-14(3)24-11-27/h4-11H,1-3H3,(H,25,26)
Standard InChI Key: PAORLQKMDCLAKR-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: 396.47 | Molecular Weight (Monoisotopic): 396.1220 | AlogP: 5.94 | #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: 12.79 | CX Basic pKa: 5.85 | CX LogP: 6.00 | CX LogD: 5.98 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: -2.14 |
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):