| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2311914
Max Phase: Preclinical
Molecular Formula: C6H12FNO2
Molecular Weight: 149.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](F)[C@@H](N)CCC(=O)O
Standard InChI: InChI=1S/C6H12FNO2/c1-4(7)5(8)2-3-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/t4-,5+/m1/s1
Standard InChI Key: BRMXCZLHKCLKIJ-UHNVWZDZSA-N
Associated Targets(non-human)
Gamma-amino-N-butyrate transaminase 192 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: 149.17 | Molecular Weight (Monoisotopic): 149.0852 | AlogP: 0.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.32 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.42 | CX Basic pKa: 9.23 | CX LogP: -2.21 | CX LogD: -2.21 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.61 | Np Likeness Score: 0.32 |
References
| 1. Juncosa JI, Groves AP, Xia G, Silverman RB.. (2013) Probing the steric requirements of the γ-aminobutyric acid aminotransferase active site with fluorinated analogues of vigabatrin., 21 (4): [PMID:23306054] [10.1016/j.bmc.2012.12.009] |
Source
Source(1):