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ID: ALA248436
Max Phase: Preclinical
Molecular Formula: C16H12Cl2FN3O4S
Molecular Weight: 432.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)N(Cc1cccc(F)c1)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
Standard InChI: InChI=1S/C16H12Cl2FN3O4S/c1-27(25,26)22(7-8-3-2-4-9(19)5-8)14-12(18)10(17)6-11-13(14)21-16(24)15(23)20-11/h2-6H,7H2,1H3,(H,20,23)(H,21,24)
Standard InChI Key: GWNYHPWPLXZFSR-UHFFFAOYSA-N
Associated Targets(Human)
GRIN1 Tclin Glutamate (NMDA) receptor subunit zeta 1 (122 Activities)
Caco-2 (12174 Activities)
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Liver microsomes (16955 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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Liver microsomes (8692 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: 432.26 | Molecular Weight (Monoisotopic): 430.9910 | AlogP: 2.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.10 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.11 | CX Basic pKa: | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.62 | Np Likeness Score: -1.54 |
References
| 1. Deur C, Agrawal AK, Baum H, Booth J, Bove S, Brieland J, Bunker A, Connolly C, Cornicelli J, Dumin J, Finzel B, Gan X, Guppy S, Kamilar G, Kilgore K, Lee P, Loi CM, Lou Z, Morris M, Philippe L, Przybranowski S, Riley F, Samas B, Sanchez B, Tecle H, Wang Z, Welch K, Wilson M, Yates K.. (2007) N-(6,7-dichloro-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)-N-alkylsulfonamides as peripherally restricted N-methyl-D-aspartate receptor antagonists for the treatment of pain., 17 (16): [PMID:17562362] [10.1016/j.bmcl.2007.05.083] |
Source
Source(1):