| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1160230
Max Phase: Preclinical
Molecular Formula: C5H8FNO2
Molecular Weight: 133.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(/C=C/C(=O)O)CF
Standard InChI: InChI=1S/C5H8FNO2/c6-3-4(7)1-2-5(8)9/h1-2,4H,3,7H2,(H,8,9)/b2-1+
Standard InChI Key: KEPTZGBJKIMQGD-OWOJBTEDSA-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: 133.12 | Molecular Weight (Monoisotopic): 133.0539 | AlogP: -0.08 | #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: 4.13 | CX Basic pKa: 8.59 | CX LogP: -2.47 | CX LogD: -2.49 |
| Aromatic Rings: 0 | Heavy Atoms: 9 | QED Weighted: 0.53 | Np Likeness Score: 0.81 |
References
| 1. Silverman RB, Invergo BJ, Mathew J.. (1986) Inactivation of gamma-aminobutyric acid aminotransferase by (S,E)-4-amino-5-fluoropent-2-enoic acid and effect on the enzyme of (E)-3-(1-aminocyclopropyl)-2-propenoic acid., 29 (10): [PMID:3761305] [10.1021/jm00160a007] |
Source
Source(1):