| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA462551
Max Phase: Preclinical
Molecular Formula: C7H13NO3
Molecular Weight: 159.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H]1C[C@H](O)CCN1
Standard InChI: InChI=1S/C7H13NO3/c1-11-7(10)6-4-5(9)2-3-8-6/h5-6,8-9H,2-4H2,1H3/t5-,6+/m1/s1
Standard InChI Key: XYDFSCGFCFYWNY-RITPCOANSA-N
Associated Targets(non-human)
Gamma-hydroxybutyrate receptor 68 Activities
Molecule Features
| Natural Product: Yes | 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: 159.18 | Molecular Weight (Monoisotopic): 159.0895 | AlogP: -0.73 | #Rotatable Bonds: 1 |
| Polar Surface Area: 58.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.94 | CX LogP: -1.04 | CX LogD: -1.05 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.50 | Np Likeness Score: 1.41 |
References
| 1. Molnár T, Visy J, Simon A, Moldvai I, Temesvári-Major E, Dörnyei G, Fekete EK, Kardos J.. (2008) Validation of high-affinity binding sites for succinic acid through distinguishable binding of gamma-hydroxybutyric acid receptor-specific NCS 382 antipodes., 18 (23): [PMID:18945616] [10.1016/j.bmcl.2008.08.083] |
Source
Source(1):