| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA535865
Max Phase: Preclinical
Molecular Formula: C8H10ClNO2
Molecular Weight: 151.17
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 2-(3-Aminophenyl)Acetic Acid HCl
Synonyms from Alternative Forms(1):
Canonical SMILES: Cl.Nc1cccc(CC(=O)O)c1
Standard InChI: InChI=1S/C8H9NO2.ClH/c9-7-3-1-2-6(4-7)5-8(10)11;/h1-4H,5,9H2,(H,10,11);1H
Standard InChI Key: VQUFEJMSXZXZMJ-UHFFFAOYSA-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: 151.17 | Molecular Weight (Monoisotopic): 151.0633 | AlogP: 0.90 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.32 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.38 | CX Basic pKa: 5.45 | CX LogP: -0.07 | CX LogD: -1.86 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.62 | Np Likeness Score: -0.39 |
References
| 1. Clift MD, Silverman RB.. (2008) Synthesis and evaluation of novel aromatic substrates and competitive inhibitors of GABA aminotransferase., 18 (10): [PMID:17988865] [10.1016/j.bmcl.2007.10.060] |
Source
Source(1):