| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5291412
Max Phase: Preclinical
Molecular Formula: C12H14ClN
Molecular Weight: 207.70
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(C)(C)CC#N)c(Cl)c1
Standard InChI: InChI=1S/C12H14ClN/c1-9-4-5-10(11(13)8-9)12(2,3)6-7-14/h4-5,8H,6H2,1-3H3
Standard InChI Key: WOAXMDCQROJZGH-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: 207.70 | Molecular Weight (Monoisotopic): 207.0815 | AlogP: 3.84 | #Rotatable Bonds: 2 |
| Polar Surface Area: 23.79 | Molecular Species: | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.82 | CX LogD: 3.82 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.72 | Np Likeness Score: -1.04 |
References
| 1. Simeone X, Ernst M, Seidel T, Heider J, Enz D, Monticelli S, Vogel FD, Koniuszewski F, Langer T, Scholze P, Pace V, Miele M.. (2022) Novel alpha6 preferring GABA-A receptor ligands based on loreclezole., 244 [PMID:36279694] [10.1016/j.ejmech.2022.114780] |
Source
Source(1):