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ID: ALA170005
Max Phase: Preclinical
Molecular Formula: C4H6FNO4
Molecular Weight: 151.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(C(=O)O)C(F)C(=O)O
Standard InChI: InChI=1S/C4H6FNO4/c5-1(3(7)8)2(6)4(9)10/h1-2H,6H2,(H,7,8)(H,9,10)
Standard InChI Key: WKTWOKOOUAZXQP-UHFFFAOYSA-N
Associated Targets(non-human)
MH1C1 (8 Activities)
H4 (48 Activities)
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7800C1 cell line (8 Activities)
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GH4-C1 (8 Activities)
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GH3 (79 Activities)
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L5178Y (1809 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| 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: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.59 | CX Basic pKa: 8.43 | CX LogP: -3.51 | CX LogD: -6.72 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.47 | Np Likeness Score: 0.10 |
References
| 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] |
| 2. 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] |
| 3. Wanner MJ, Hageman JJ, Koomen GJ, Pandit UK.. (1980) Potential carcinostatics. 4. Synthesis and biological properties of erythro- and threo-beta-fluoroaspartic acid and erythro-beta-fluoroasparagine., 23 (1): [PMID:7359517] [10.1021/jm00175a017] |
Source
Source(1):