ID: ALA153360
Chembl Id: CHEMBL153360
PubChem CID: 49796733
Max Phase: Preclinical
Molecular Formula: C8H13FN2O8
Molecular Weight: 151.09
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(C(=O)O)C(F)C(=O)O.N[C@@H](CC(=O)O)C(=O)O
Standard InChI: InChI=1S/C4H6FNO4.C4H7NO4/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,(H,6,7)(H,8,9)/t;2-/m.0/s1
Standard InChI Key: CMCWSSVXJKUGJM-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: 151.09 | Molecular Weight (Monoisotopic): 151.0281 | AlogP: -1.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 100.62 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.59 | CX Basic pKa: 8.43 | CX LogP: -3.51 | CX LogD: -6.72 |
| Aromatic Rings: ┄ | Heavy Atoms: 10 | QED Weighted: 0.47 | Np Likeness Score: 0.10 |
| 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] |
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