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ID: ALA4204097
Max Phase: Preclinical
Molecular Formula: C22H19Br2N3O2S
Molecular Weight: 549.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOc1ccc(C(=O)Nc2c(-c3cccs3)nc3c(Br)cc(Br)cn23)cc1
Standard InChI: InChI=1S/C22H19Br2N3O2S/c1-2-3-10-29-16-8-6-14(7-9-16)22(28)26-21-19(18-5-4-11-30-18)25-20-17(24)12-15(23)13-27(20)21/h4-9,11-13H,2-3,10H2,1H3,(H,26,28)
Standard InChI Key: UEVAWVLUFSBGAY-UHFFFAOYSA-N
Associated Targets(non-human)
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3 27 Activities
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta 24 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: 549.29 | Molecular Weight (Monoisotopic): 546.9565 | AlogP: 7.02 | #Rotatable Bonds: 7 |
| Polar Surface Area: 55.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.41 | CX LogP: 6.45 | CX LogD: 6.45 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.25 | Np Likeness Score: -1.65 |
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):