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ID: ALA4068651
Max Phase: Preclinical
Molecular Formula: C12H13BrClNO4
Molecular Weight: 314.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(O)c1cc([C@H]2CCN[C@@H]2C(=O)O)ccc1Br
Standard InChI: InChI=1S/C12H12BrNO4.ClH/c13-9-2-1-6(5-8(9)11(15)16)7-3-4-14-10(7)12(17)18;/h1-2,5,7,10,14H,3-4H2,(H,15,16)(H,17,18);1H/t7-,10+;/m1./s1
Standard InChI Key: NXAYZLNELKIUOC-QJVKKXMWSA-N
Associated Targets(non-human)
Grik1 Glutamate receptor ionotropic kainate 1 (319 Activities)
Grik2 Glutamate receptor ionotropic kainate 2 (298 Activities)
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Grik3 Glutamate receptor ionotropic kainate 3 (207 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: 314.13 | Molecular Weight (Monoisotopic): 312.9950 | AlogP: 1.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.63 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.51 | CX Basic pKa: 11.34 | CX LogP: -0.69 | CX LogD: -4.11 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.79 | Np Likeness Score: 0.39 |
References
| 1. Gynther M, Proietti Silvestri I, Hansen JC, Hansen KB, Malm T, Ishchenko Y, Larsen Y, Han L, Kayser S, Auriola S, Petsalo A, Nielsen B, Pickering DS, Bunch L.. (2017) Augmentation of Anticancer Drug Efficacy in Murine Hepatocellular Carcinoma Cells by a Peripherally Acting Competitive N-Methyl-d-aspartate (NMDA) Receptor Antagonist., 60 (23): [PMID:29205034] [10.1021/acs.jmedchem.7b01624] |
Source
Source(1):