ID: ALA345496
Chembl Id: CHEMBL345496
PubChem CID: 49796731
Max Phase: Preclinical
Molecular Formula: C8H14FN3O7
Molecular Weight: 283.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)C[C@H](N)C(=O)O.NC(C(=O)O)C(F)C(=O)O
Standard InChI: InChI=1S/C4H6FNO4.C4H8N2O3/c5-1(3(7)8)2(6)4(9)10;5-2(4(8)9)1-3(6)7/h1-2H,6H2,(H,7,8)(H,9,10);2H,1,5H2,(H2,6,7)(H,8,9)/t;2-/m.0/s1
Standard InChI Key: HGTOXLADHMCQSV-WNQIDUERSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 283.21 | Molecular Weight (Monoisotopic): 283.0816 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Stern AM, Foxman BM, Tashjian AH, Abeles RH.. (1982) DL-threo-beta-Fluoroaspartate and DL-threo-beta-fluoroasparagine: selective cytotoxic agents for mammalian cells in culture., 25 (5): [PMID:7086840] [10.1021/jm00347a013] |
Source(1):
