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ID: ALA3287610
Max Phase: Preclinical
Molecular Formula: C35H38ClN7O2
Molecular Weight: 624.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(NC(=O)CN(Cc3ccccn3)Cc3ccccn3)cccn12
Standard InChI: InChI=1S/C35H38ClN7O2/c1-3-19-42(20-4-2)33(45)22-31-34(26-13-15-27(36)16-14-26)40-35-30(12-9-21-43(31)35)39-32(44)25-41(23-28-10-5-7-17-37-28)24-29-11-6-8-18-38-29/h5-18,21H,3-4,19-20,22-25H2,1-2H3,(H,39,44)
Standard InChI Key: WAKIVHHZNLSCKE-UHFFFAOYSA-N
Associated Targets(Human)
A2780 11979 Activities
A2780cisR 133 Activities
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Translocator protein 484 Activities
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Associated Targets(non-human)
Peripheral-type benzodiazepine receptor 1942 Activities
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C6 2371 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: 624.19 | Molecular Weight (Monoisotopic): 623.2776 | AlogP: 6.28 | #Rotatable Bonds: 14 |
| Polar Surface Area: 95.73 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.09 | CX Basic pKa: 5.46 | CX LogP: 4.66 | CX LogD: 4.65 |
| Aromatic Rings: 5 | Heavy Atoms: 45 | QED Weighted: 0.16 | Np Likeness Score: -1.77 |
References
| 1. Denora N, Margiotta N, Laquintana V, Lopedota A, Cutrignelli A, Losacco M, Franco M, Natile G.. (2014) Synthesis, Characterization, and in Vitro Evaluation of a New TSPO-Selective Bifunctional Chelate Ligand., 5 (6): [PMID:24944744] [10.1021/ml5000788] |
| 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):