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ID: ALA4213793
Max Phase: Preclinical
Molecular Formula: C22H18Br2FN3O2S
Molecular Weight: 567.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(OCCCCF)cc1
Standard InChI: InChI=1S/C22H18Br2FN3O2S/c23-15-12-17(24)20-26-19(18-4-3-11-31-18)21(28(20)13-15)27-22(29)14-5-7-16(8-6-14)30-10-2-1-9-25/h3-8,11-13H,1-2,9-10H2,(H,27,29)
Standard InChI Key: IMXMASNCRRZFJZ-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-2 5 Activities
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Gamma-aminobutyric acid receptor subunit alpha-6/beta-2/delta 10 Activities
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Gamma-aminobutyric acid receptor subunit alpha-1/beta-3 29 Activities
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Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 46 Activities
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Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/delta 9 Activities
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Gamma-aminobutyric acid receptor subunit alpha-4/beta-3 9 Activities
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Gamma-aminobutyric acid receptor subunit alpha-4/beta-3/gamma-2 8 Activities
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Gamma-aminobutyric acid receptor subunit alpha-4/beta-3/delta 11 Activities
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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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GABA A receptor alpha-6/beta-2/gamma-2 55 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: 567.28 | Molecular Weight (Monoisotopic): 564.9471 | AlogP: 6.97 | #Rotatable Bonds: 8 |
| 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: 5.91 | CX LogD: 5.91 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.23 | Np Likeness Score: -1.71 |
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):