| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA77388
Max Phase: Preclinical
Molecular Formula: C5H9NO4
Molecular Weight: 147.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](C(=O)O)[C@H](N)C(=O)O
Standard InChI: InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3+/m1/s1
Standard InChI Key: LXRUAYBIUSUULX-GBXIJSLDSA-N
Associated Targets(Human)
ASNS Tchem Asparagine synthetase (39 Activities)
Molecule Features
| Natural Product: Yes | 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: 147.13 | Molecular Weight (Monoisotopic): 147.0532 | AlogP: -0.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 100.62 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.87 | CX Basic pKa: 9.68 | CX LogP: -2.97 | CX LogD: -5.11 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.48 | Np Likeness Score: 0.82 |
References
| 1. Parr IB, Boehlein SK, Dribben AB, Schuster SM, Richards NG.. (1996) Mapping the aspartic acid binding site of Escherichia coli asparagine synthetase B using substrate analogs., 39 (12): [PMID:8691431] [10.1021/jm9601009] |
Source
Source(1):