| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4648520
Max Phase: Preclinical
Molecular Formula: C4H8FNO2
Molecular Weight: 121.11
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC[C@H](F)CC(=O)O
Standard InChI: InChI=1S/C4H8FNO2/c5-3(2-6)1-4(7)8/h3H,1-2,6H2,(H,7,8)/t3-/m1/s1
Standard InChI Key: UNJUEKLVLCDYIR-GSVOUGTGSA-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: Unknown | 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: 121.11 | Molecular Weight (Monoisotopic): 121.0539 | AlogP: -0.24 | #Rotatable Bonds: 3 |
| 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: 4.06 | CX Basic pKa: 8.93 | CX LogP: -2.92 | CX LogD: -2.92 |
| Aromatic Rings: 0 | Heavy Atoms: 8 | QED Weighted: 0.54 | Np Likeness Score: 0.16 |
References
| 1. Johnson BM, Shu YZ, Zhuo X, Meanwell NA.. (2020) Metabolic and Pharmaceutical Aspects of Fluorinated Compounds., 63 (12): [PMID:32182061] [10.1021/acs.jmedchem.9b01877] |
Source
Source(1):