| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1911372
Max Phase: Preclinical
Molecular Formula: C5H9BrN2O3
Molecular Weight: 225.04
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](CNC(=O)CBr)C(=O)O
Standard InChI: InChI=1S/C5H9BrN2O3/c6-1-4(9)8-2-3(7)5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)/t3-/m0/s1
Standard InChI Key: TXNAFLOXAUKSGT-VKHMYHEASA-N
Associated Targets(Human)
GFPT1 Tchem Glucosamine--fructose-6-phosphate aminotransferase [isomerizing] 1 (9 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: 225.04 | Molecular Weight (Monoisotopic): 223.9797 | AlogP: -1.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.42 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.25 | CX Basic pKa: 8.50 | CX LogP: -3.45 | CX LogD: -3.48 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.53 | Np Likeness Score: 0.42 |
References
| 1. Qian Y, Ahmad M, Chen S, Gillespie P, Le N, Mennona F, Mischke S, So SS, Wang H, Burghardt C, Tannu S, Conde-Knape K, Kochan J, Bolin D.. (2011) Discovery of 1-arylcarbonyl-6,7-dimethoxyisoquinoline derivatives as glutamine fructose-6-phosphate amidotransferase (GFAT) inhibitors., 21 (21): [PMID:21958546] [10.1016/j.bmcl.2011.09.009] |
Source
Source(1):