ID: ALA2441068
Chembl Id: CHEMBL2441068
PubChem CID: 67530520
Max Phase: Preclinical
Molecular Formula: C10H11ClN2O2S
Molecular Weight: 258.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S1(=O)NCN(C2CC2)c2ccc(Cl)cc21
Standard InChI: InChI=1S/C10H11ClN2O2S/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: VESNDZCNBSTVHA-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 258.73 | Molecular Weight (Monoisotopic): 258.0230 | AlogP: 1.56 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.61 | CX Basic pKa: ┄ | CX LogP: 1.92 | CX LogD: 1.92 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.83 | Np Likeness Score: -1.03 |
| 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] |
| 2. Francotte P, Nørholm AB, Deva T, Olsen L, Frydenvang K, Goffin E, Fraikin P, de Tullio P, Challal S, Thomas JY, Iop F, Louis C, Botez-Pop I, Lestage P, Danober L, Kastrup JS, Pirotte B.. (2014) Positive allosteric modulators of 2-amino-3-(3-hydroxy-5-methylisoxazol-4-yl)propionic acid receptors belonging to 4-cyclopropyl-3,4-dihydro-2h-1,2,4-pyridothiadiazine dioxides and diversely chloro-substituted 4-cyclopropyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxides., 57 (22): [PMID:25375781] [10.1021/jm501268r] |
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