ID: ALA509273
Chembl Id: CHEMBL509273
Cas Number: 144-49-0
PubChem CID: 5237
Max Phase: Phase
Molecular Formula: C2H3FO2
Molecular Weight: 78.04
Molecule Type: Small molecule
Associated Items:
Synonyms: Show More⌵
Synonyms from Alternative Forms(1): Sodium Fluoro-Acetate
Canonical SMILES: O=C(O)CF
Standard InChI: InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)
Standard InChI Key: QEWYKACRFQMRMB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 78.04 | Molecular Weight (Monoisotopic): 78.0117 | AlogP: 0.04 | #Rotatable Bonds: 1 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.13 | CX Basic pKa: ┄ | CX LogP: -0.15 | CX LogD: -3.61 |
| Aromatic Rings: ┄ | Heavy Atoms: 5 | QED Weighted: 0.48 | Np Likeness Score: -0.10 |
| 1. Hagmann WK.. (2008) The many roles for fluorine in medicinal chemistry., 51 (15): [PMID:18570365] [10.1021/jm800219f] |
| 2. (2008) Casarett and Doull's Toxicology The Basic Science of Poisons, 7th edition, |
| 3. PubChem BioAssay data set, |
| 4. Fondy TP, Roberts SB.. (1978) Haloacetamido analogues of 2-amino-2-deoxy-D-glucose and 2-amino-2-deoxy-D-galactose. Syntheses and effects on the Friend murine erythroleukemia., 21 (12): [PMID:722732] [10.1021/jm00210a010] |
| 5. Unpublished dataset, |
| 6. Johnson BM, Shu YZ, Zhuo X, Meanwell NA.. (2020) Metabolic and Pharmaceutical Aspects of Fluorinated Compounds., 63 (12): [PMID:32182061] [10.1021/acs.jmedchem.9b01877] |
Source(3):
