| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5090050
Max Phase: Preclinical
Molecular Formula: C20H16F2N4S
Molecular Weight: 382.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Nc2nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs2)c(F)c1
Standard InChI: InChI=1S/C20H16F2N4S/c1-12-3-5-17(15(21)7-12)24-20-25-18(10-27-20)14-4-6-19(16(22)8-14)26-9-13(2)23-11-26/h3-11H,1-2H3,(H,24,25)
Standard InChI Key: HGGHTWJCTYRMCT-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: 382.44 | Molecular Weight (Monoisotopic): 382.1064 | AlogP: 5.63 | #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: 11.80 | CX Basic pKa: 5.85 | CX LogP: 5.48 | CX LogD: 5.47 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -2.20 |
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):