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ID: ALA3947221
Max Phase: Preclinical
Molecular Formula: C15H15Cl2NO6
Molecular Weight: 376.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2[C@H](O)[C@H]1OCc1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C15H15Cl2NO6/c16-6-2-1-5(3-7(6)17)4-24-12-11(19)8-9(13(20)21)10(8)15(12,18)14(22)23/h1-3,8-12,19H,4,18H2,(H,20,21)(H,22,23)/t8-,9-,10-,11-,12+,15+/m0/s1
Standard InChI Key: WNOZOUHFGZKGNT-ANYOLZDRSA-N
Associated Targets(Human)
GRM3 Tchem Metabotropic glutamate receptor 3 (732 Activities)
GRM2 Tchem Metabotropic glutamate receptor 2 (3206 Activities)
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GRM1 Tchem Metabotropic glutamate receptor 1 (2309 Activities)
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GRM4 Tchem Metabotropic glutamate receptor 4 (2320 Activities)
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GRM5 Tchem Metabotropic glutamate receptor 5 (5733 Activities)
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GRM6 Tchem Metabotropic glutamate receptor 6 (361 Activities)
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GRM7 Tchem Metabotropic glutamate receptor 7 (376 Activities)
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GRM8 Tchem Metabotropic glutamate receptor 8 (361 Activities)
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GRIA1 Tclin Glutamate receptor ionotropic, AMPA 1 (277 Activities)
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GRIA2 Tclin Glutamate receptor ionotropic, AMPA 2 (847 Activities)
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GRIA3 Tclin Glutamate receptor ionotropic, AMPA 3 (127 Activities)
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GRIA4 Tclin Glutamate receptor ionotropic, AMPA 4 (256 Activities)
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GRIK5 Tclin Glutamate receptor ionotropic kainate 5 (45 Activities)
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GRIK2 Tclin Glutamate receptor ionotropic kainate 2 (368 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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ABCB1 Tchem P-glycoprotein 1 (14716 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 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
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Properties
| Molecular Weight: 376.19 | Molecular Weight (Monoisotopic): 375.0276 | AlogP: 0.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 130.08 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.60 | CX Basic pKa: 8.87 | CX LogP: -1.44 | CX LogD: -4.66 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: 0.58 |
References
| 1. Dressman BA, Tromiczak EG, Chappell MD, Tripp AE, Quimby SJ, Vetman T, Fivush AM, Matt J, Jaramillo C, Li R, Khilevich A, Blanco MJ, Smith SC, Carpintero M, de Diego JE, Barberis M, García-Cerrada S, Soriano JF, Schkeryantz JM, Witkin JM, Wafford KA, Seidel W, Britton T, Overshiner CD, Li X, Wang XS, Heinz BA, Catlow JT, Swanson S, Bedwell D, Ornstein PL, Mitch CH.. (2016) Novel bicyclo[3.1.0]hexane analogs as antagonists of metabotropic glutamate 2/3 receptors for the treatment of depression., 26 (23): [PMID:27836401] [10.1016/j.bmcl.2016.10.067] |
Source
Source(1):