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ID: ALA4213220
Max Phase: Preclinical
Molecular Formula: C25H19N3O2S
Molecular Weight: 425.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1c(-c2cccs2)nc2ccccn12)c1ccc(OCc2ccccc2)cc1
Standard InChI: InChI=1S/C25H19N3O2S/c29-25(19-11-13-20(14-12-19)30-17-18-7-2-1-3-8-18)27-24-23(21-9-6-16-31-21)26-22-10-4-5-15-28(22)24/h1-16H,17H2,(H,27,29)
Standard InChI Key: SJJJFQDGTDNYDO-UHFFFAOYSA-N
Associated Targets(non-human)
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta 24 Activities
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3 27 Activities
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Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 184 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: 425.51 | Molecular Weight (Monoisotopic): 425.1198 | AlogP: 5.89 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.26 | CX LogP: 5.32 | CX LogD: 5.32 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.37 | Np Likeness Score: -1.97 |
References
| 1. Yakoub K, Jung S, Sattler C, Damerow H, Weber J, Kretzschmann A, Cankaya AS, Piel M, Rösch F, Haugaard AS, Frølund B, Schirmeister T, Lüddens H.. (2018) Structure-Function Evaluation of Imidazopyridine Derivatives Selective for δ-Subunit-Containing γ-Aminobutyric Acid Type A (GABAA) Receptors., 61 (5): [PMID:29451785] [10.1021/acs.jmedchem.7b01484] |
Source
Source(1):