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ID: ALA521186
Max Phase: Preclinical
Molecular Formula: C21H23Cl2N3O2
Molecular Weight: 420.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN(C)C(=O)Cc1c(-c2ccc(OC)cc2)nc2c(Cl)cc(Cl)cn12
Standard InChI: InChI=1S/C21H23Cl2N3O2/c1-4-5-10-25(2)19(27)12-18-20(14-6-8-16(28-3)9-7-14)24-21-17(23)11-15(22)13-26(18)21/h6-9,11,13H,4-5,10,12H2,1-3H3
Standard InChI Key: AGIAGHRFZKNHMN-UHFFFAOYSA-N
Associated Targets(Human)
GABRA1 Tclin GABA-A receptor; alpha-1/beta-2/gamma-2 (1171 Activities)
TSPO Tchem Translocator protein (484 Activities)
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Associated Targets(non-human)
Tspo Peripheral-type benzodiazepine receptor (1942 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: 420.34 | Molecular Weight (Monoisotopic): 419.1167 | AlogP: 5.12 | #Rotatable Bonds: 7 |
| Polar Surface Area: 46.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.16 | CX LogP: 4.37 | CX LogD: 4.36 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: -1.58 |
References
| 1. Denora N, Laquintana V, Pisu MG, Dore R, Murru L, Latrofa A, Trapani G, Sanna E.. (2008) 2-Phenyl-imidazo[1,2-a]pyridine compounds containing hydrophilic groups as potent and selective ligands for peripheral benzodiazepine receptors: synthesis, binding affinity and electrophysiological studies., 51 (21): [PMID:18834105] [10.1021/jm8006728] |
| 2. Vanda D, Zajdel P, Soural M.. (2019) Imidazopyridine-based selective and multifunctional ligands of biological targets associated with psychiatric and neurodegenerative diseases., 181 [PMID:31404862] [10.1016/j.ejmech.2019.111569] |
Source
Source(1):