| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA219479
Max Phase: Preclinical
Molecular Formula: C8H10F3NO2
Molecular Weight: 209.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@H]1C[C@@H](C(=O)O)C/C1=C/C(F)(F)F
Standard InChI: InChI=1S/C8H10F3NO2/c9-8(10,11)3-5-1-4(7(13)14)2-6(5)12/h3-4,6H,1-2,12H2,(H,13,14)/b5-3-/t4-,6-/m0/s1
Standard InChI Key: ASCYDOBPGRSYPH-WREUKLMHSA-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: 209.17 | Molecular Weight (Monoisotopic): 209.0664 | AlogP: 1.30 | #Rotatable Bonds: 1 |
| 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: 3.78 | CX Basic pKa: 9.91 | CX LogP: -1.46 | CX LogD: -1.47 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.64 | Np Likeness Score: 0.56 |
References
| 1. Lu H, Silverman RB.. (2006) Fluorinated conformationally restricted gamma-aminobutyric acid aminotransferase inhibitors., 49 (25): [PMID:17149870] [10.1021/jm0608715] |
Source
Source(1):