| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA171438
Max Phase: Preclinical
Molecular Formula: C6H12O3
Molecular Weight: 132.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(CO)C(C)C(=O)O
Standard InChI: InChI=1S/C6H12O3/c1-4(3-7)5(2)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)
Standard InChI Key: QSMSJHRQUBQMKD-UHFFFAOYSA-N
Associated Targets(non-human)
Gamma-hydroxybutyrate receptor 68 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: 132.16 | Molecular Weight (Monoisotopic): 132.0786 | AlogP: 0.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.66 | CX Basic pKa: | CX LogP: 0.39 | CX LogD: -2.28 |
| Aromatic Rings: 0 | Heavy Atoms: 9 | QED Weighted: 0.58 | Np Likeness Score: 1.69 |
References
| 1. Bourguignon JJ, Schoenfelder A, Schmitt M, Wermuth CG, Hechler V, Charlier B, Maitre M.. (1988) Analogues of gamma-hydroxybutyric acid. Synthesis and binding studies., 31 (5): [PMID:3361576] [10.1021/jm00400a001] |
Source
Source(1):