| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5290710
Max Phase: Preclinical
Molecular Formula: C19H15N3O3
Molecular Weight: 333.35
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2nc3c4ccc(C(C)=O)cc4[nH]cc-3c2=O)cc1
Standard InChI: InChI=1S/C19H15N3O3/c1-11(23)12-3-8-15-17(9-12)20-10-16-18(15)21-22(19(16)24)13-4-6-14(25-2)7-5-13/h3-10,20H,1-2H3
Standard InChI Key: LYOBONAQICBERK-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: 333.35 | Molecular Weight (Monoisotopic): 333.1113 | AlogP: 3.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.15 | CX Basic pKa: 2.05 | CX LogP: 1.82 | CX LogD: 1.82 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -0.96 |
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):