| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3938461
Max Phase: Preclinical
Molecular Formula: C19H23FN6O4S
Molecular Weight: 450.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/N=C(/Nc1ccc(F)c([C@]2(C)CS(=O)(=O)N(C)C(=N)N2)c1)c1ccc(OC)cn1
Standard InChI: InChI=1S/C19H23FN6O4S/c1-19(11-31(27,28)26(2)18(21)24-19)14-9-12(5-7-15(14)20)23-17(25-30-4)16-8-6-13(29-3)10-22-16/h5-10H,11H2,1-4H3,(H2,21,24)(H,23,25)/t19-/m0/s1
Standard InChI Key: VQGLZCUJHDZRDR-IBGZPJMESA-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: 450.50 | Molecular Weight (Monoisotopic): 450.1486 | AlogP: 1.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 129.00 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.37 | CX LogP: 1.37 | CX LogD: 1.37 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: -1.09 |
References
| 1. (2016) Iminothiadiazine dioxides containing a thioamide, amidine, or amide oxime group as BACE inhibitors, compositions, and their use, |
Source
Source(1):