| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2262222
Max Phase: Preclinical
Molecular Formula: C9H16O3
Molecular Weight: 172.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1(CC)CC(CO)OC1=O
Standard InChI: InChI=1S/C9H16O3/c1-3-9(4-2)5-7(6-10)12-8(9)11/h7,10H,3-6H2,1-2H3
Standard InChI Key: SAVHGFQRYHQZMU-UHFFFAOYSA-N
Associated Targets(Human)
GABA-A receptor; agonist GABA site 140 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 172.22 | Molecular Weight (Monoisotopic): 172.1099 | AlogP: 1.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.51 | CX LogD: 1.51 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.65 | Np Likeness Score: 1.23 |
References
| 1. Ahungena A, Canney DJ. (2005) Synthesis and Evaluation of Homologous Analogs of Anticonvulsant 5-Substituted 3,3-Diethyl-4,5-Dighdro-2(3H)-Furanones, 14 (7): [10.1007/s00044-006-0144-4] |
Source
Source(1):