| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2441071
Max Phase: Preclinical
Molecular Formula: C11H11F3N2O2S
Molecular Weight: 292.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S1(=O)NCN(C2CC2)c2ccc(C(F)(F)F)cc21
Standard InChI: InChI=1S/C11H11F3N2O2S/c12-11(13,14)7-1-4-9-10(5-7)19(17,18)15-6-16(9)8-2-3-8/h1,4-5,8,15H,2-3,6H2
Standard InChI Key: JPFZWTLKPNJGQT-UHFFFAOYSA-N
Associated Targets(non-human)
Glutamate receptor ionotropic, AMPA 2 249 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: 292.28 | Molecular Weight (Monoisotopic): 292.0493 | AlogP: 1.92 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.13 | CX Basic pKa: | CX LogP: 2.19 | CX LogD: 2.19 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.86 | Np Likeness Score: -1.07 |
References
| 1. Nørholm AB, Francotte P, Olsen L, Krintel C, Frydenvang K, Goffin E, Challal S, Danober L, Botez-Pop I, Lestage P, Pirotte B, Kastrup JS.. (2013) Synthesis, pharmacological and structural characterization, and thermodynamic aspects of GluA2-positive allosteric modulators with a 3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide scaffold., 56 (21): [PMID:24131202] [10.1021/jm4012092] |
Source
Source(1):