| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2235130
Max Phase: Preclinical
Molecular Formula: C9H9F3N2
Molecular Weight: 202.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N/N=C/Cc1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C9H9F3N2/c10-9(11,12)8-3-1-7(2-4-8)5-6-14-13/h1-4,6H,5,13H2/b14-6+
Standard InChI Key: DLSDXEIVWRWPBC-MKMNVTDBSA-N
Associated Targets(Human)
Gamma-amino-N-butyrate transaminase 140 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: 202.18 | Molecular Weight (Monoisotopic): 202.0718 | AlogP: 2.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.38 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.71 | CX LogP: 2.05 | CX LogD: 2.05 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.45 | Np Likeness Score: -0.66 |
References
| 1. Bansal SK, Sinha BN, Khosa RL, Olson AJ. (2011) Novel GABA-AT inhibitors: QSAR and docking based virtual screening of phenyl substituted -phenyl ethylidene hydrazine analogues, 20 (9): [10.1007/s00044-010-9390-6] |
Source
Source(1):