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ID: ALA136848
Max Phase: Preclinical
Molecular Formula: C16H21N3O5S
Molecular Weight: 195.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)O)cc1.Nc1ccccc1NC[C@H](N)C(=O)O
Standard InChI: InChI=1S/C9H13N3O2.C7H8O3S/c10-6-3-1-2-4-8(6)12-5-7(11)9(13)14;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,7,12H,5,10-11H2,(H,13,14);2-5H,1H3,(H,8,9,10)/t7-;/m0./s1
Standard InChI Key: WJPVCFYVFTWZQP-FJXQXJEOSA-N
Associated Targets(non-human)
Glutamate receptor ionotropic, kainate 722 Activities
Glutamate receptor ionotropic, AMPA 2103 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 195.22 | Molecular Weight (Monoisotopic): 195.1008 | AlogP: 0.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.37 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.54 | CX Basic pKa: 9.11 | CX LogP: -2.75 | CX LogD: -2.76 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.51 | Np Likeness Score: 0.02 |
References
| 1. Sun G, Uretsky NJ, Wallace LJ, Shams G, Weinstein DM, Miller DD.. (1996) Synthesis of chiral 1-(2'-amino-2'-carboxyethyl)-1,4-dihydro-6,7-quinoxaline-2,3-diones: alpha-amino-3-hydroxy-5-methyl-4-isoxazolepropionate receptor agonists and antagonists., 39 (22): [PMID:8893837] [10.1021/jm950632+] |
Source
Source(1):