| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2262414
Max Phase: Preclinical
Molecular Formula: C17H22O4
Molecular Weight: 290.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1(CC)CC(CCOC(=O)c2ccccc2)OC1=O
Standard InChI: InChI=1S/C17H22O4/c1-3-17(4-2)12-14(21-16(17)19)10-11-20-15(18)13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3
Standard InChI Key: RTYOPRAQYTXRIO-UHFFFAOYSA-N
Associated Targets(Human)
GABA-A receptor; agonist GABA site 140 Activities
Associated Targets(non-human)
Mus musculus 284745 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: 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 |
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Properties
| Molecular Weight: 290.36 | Molecular Weight (Monoisotopic): 290.1518 | AlogP: 3.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 52.60 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.75 | Np Likeness Score: 0.36 |
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):