| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269339
Max Phase: Preclinical
Molecular Formula: C17H12ClN3O2
Molecular Weight: 325.75
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2nc3c4ccc(Cl)cc4[nH]cc-3c2=O)cc1
Standard InChI: InChI=1S/C17H12ClN3O2/c1-23-12-5-3-11(4-6-12)21-17(22)14-9-19-15-8-10(18)2-7-13(15)16(14)20-21/h2-9,19H,1H3
Standard InChI Key: LVMSZSVYUVIMDR-UHFFFAOYSA-N
Associated Targets(non-human)
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 184 Activities
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 |
|---|
Properties
| Molecular Weight: 325.75 | Molecular Weight (Monoisotopic): 325.0618 | AlogP: 3.48 | #Rotatable Bonds: 2 |
| 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: 11.40 | CX Basic pKa: 1.46 | CX LogP: 2.86 | CX LogD: 2.86 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.61 | Np Likeness Score: -1.23 |
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):