| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5090037
Max Phase: Preclinical
Molecular Formula: C19H13Cl2FN4S
Molecular Weight: 419.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cn(-c2ccc(-c3csc(Nc4ccc(Cl)cc4Cl)n3)cc2F)cn1
Standard InChI: InChI=1S/C19H13Cl2FN4S/c1-11-8-26(10-23-11)18-5-2-12(6-15(18)22)17-9-27-19(25-17)24-16-4-3-13(20)7-14(16)21/h2-10H,1H3,(H,24,25)
Standard InChI Key: XIMKHZLVQUOTGX-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: 419.31 | Molecular Weight (Monoisotopic): 418.0222 | AlogP: 6.49 | #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: 11.55 | CX Basic pKa: 5.85 | CX LogP: 6.03 | CX LogD: 6.02 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.41 | Np Likeness Score: -2.36 |
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):