| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5270302
Max Phase: Preclinical
Molecular Formula: C19H17N3O2
Molecular Weight: 319.36
Associated Items:
Representations
Canonical SMILES: CCc1ccc2c3nn(-c4ccc(OC)cc4)c(=O)c-3c[nH]c2c1
Standard InChI: InChI=1S/C19H17N3O2/c1-3-12-4-9-15-17(10-12)20-11-16-18(15)21-22(19(16)23)13-5-7-14(24-2)8-6-13/h4-11,20H,3H2,1-2H3
Standard InChI Key: XUSBQNLSVRHQMC-UHFFFAOYSA-N
Associated Targets(non-human)
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 184 Activities
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 46 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Gamma-aminobutyric acid receptor subunit alpha-1/alpha-6/beta-3/gamma-2 42 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
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: 319.36 | Molecular Weight (Monoisotopic): 319.1321 | AlogP: 3.39 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.90 | CX Basic pKa: 3.10 | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -0.97 |
References
| 1. Simeone X, Iorio MT, Siebert DCB, Rehman S, Schnürch M, Mihovilovic MD, Ernst M.. (2019) Defined concatenated α6α1β3γ2 GABAA receptor constructs reveal dual action of pyrazoloquinolinone allosteric modulators., 27 (14): [PMID:31186146] [10.1016/j.bmc.2019.06.006] |
Source
Source(1):