| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2147348
Max Phase: Preclinical
Molecular Formula: C6H8ClNO2S
Molecular Weight: 157.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCc1ccc(C(=O)O)s1
Standard InChI: InChI=1S/C6H7NO2S.ClH/c7-3-4-1-2-5(10-4)6(8)9;/h1-2H,3,7H2,(H,8,9);1H
Standard InChI Key: NEYRDYBEEBKYIF-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: 157.19 | Molecular Weight (Monoisotopic): 157.0197 | AlogP: 0.91 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.32 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.80 | CX Basic pKa: 8.77 | CX LogP: -1.46 | CX LogD: -1.48 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.67 | Np Likeness Score: -0.92 |
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):