| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2441069
Max Phase: Preclinical
Molecular Formula: C10H11BrN2O2S
Molecular Weight: 303.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S1(=O)NCN(C2CC2)c2ccc(Br)cc21
Standard InChI: InChI=1S/C10H11BrN2O2S/c11-7-1-4-9-10(5-7)16(14,15)12-6-13(9)8-2-3-8/h1,4-5,8,12H,2-3,6H2
Standard InChI Key: HGEYPDAIHVMWBT-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: 303.18 | Molecular Weight (Monoisotopic): 301.9725 | AlogP: 1.67 | #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: 9.67 | CX Basic pKa: | CX LogP: 2.08 | CX LogD: 2.08 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.86 | Np Likeness Score: -0.73 |
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):