| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3964648
Max Phase: Preclinical
Molecular Formula: C21H18ClF3N2O2S2
Molecular Weight: 486.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@]1(c2sc(C#CCc3cc(F)c(F)c(F)c3)cc2Cl)CS(=O)(=O)C2(CCC2)C(=N)N1
Standard InChI: InChI=1S/C21H18ClF3N2O2S2/c1-20(11-31(28,29)21(6-3-7-21)19(26)27-20)18-14(22)10-13(30-18)5-2-4-12-8-15(23)17(25)16(24)9-12/h8-10H,3-4,6-7,11H2,1H3,(H2,26,27)/t20-/m0/s1
Standard InChI Key: GBJQQTZKCKUYBI-FQEVSTJZSA-N
Associated Targets(Human)
Beta secretase 2 1716 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 486.97 | Molecular Weight (Monoisotopic): 486.0450 | AlogP: 4.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.32 | CX LogP: 5.00 | CX LogD: 4.74 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.48 | Np Likeness Score: -0.51 |
References
| 1. (2015) 2-spiro-substituted iminothiazines and their mono-and dioxides as bace inhibitors, compositions and their use, |
Source
Source(1):