| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA514926
Max Phase: Preclinical
Molecular Formula: C13H14O3
Molecular Weight: 218.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)/C=C1\CCCc2ccccc2[C@@H]1O
Standard InChI: InChI=1S/C13H14O3/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15)/b10-8+/t13-/m1/s1
Standard InChI Key: UADPGHINQMWEAG-AORWBKJGSA-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: 218.25 | Molecular Weight (Monoisotopic): 218.0943 | AlogP: 2.07 | #Rotatable Bonds: 1 |
| 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: 4.46 | CX Basic pKa: | CX LogP: 2.16 | CX LogD: -0.68 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.56 | Np Likeness Score: 0.54 |
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):