| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2147350
Max Phase: Preclinical
Molecular Formula: C6H8ClNO3
Molecular Weight: 141.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCc1coc(C(=O)O)c1
Standard InChI: InChI=1S/C6H7NO3.ClH/c7-2-4-1-5(6(8)9)10-3-4;/h1,3H,2,7H2,(H,8,9);1H
Standard InChI Key: AZPUVOGRPJYSAJ-UHFFFAOYSA-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: 141.13 | Molecular Weight (Monoisotopic): 141.0426 | AlogP: 0.44 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.46 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.85 | CX Basic pKa: 8.73 | CX LogP: -2.45 | CX LogD: -2.46 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.63 | Np Likeness Score: 0.31 |
References
| 1. Hawker DD, Silverman RB.. (2012) Synthesis and evaluation of novel heteroaromatic substrates of GABA aminotransferase., 20 (19): [PMID:22944334] [10.1016/j.bmc.2012.08.009] |
Source
Source(1):