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ID: ALA3272516
Max Phase: Preclinical
Molecular Formula: C12H15FN2O4
Molecular Weight: 270.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c(F)cn(C2CCCO2)c(=O)n1C1CCCO1
Standard InChI: InChI=1S/C12H15FN2O4/c13-8-7-14(9-3-1-5-18-9)12(17)15(11(8)16)10-4-2-6-19-10/h7,9-10H,1-6H2
Standard InChI Key: FLMBDTNCANYTCP-UHFFFAOYSA-N
Associated Targets(non-human)
Mus musculus (284745 Activities)
Sarcoma-180 (387 Activities)
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YOSHIDA (16 Activities)
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W256 (236 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: 270.26 | Molecular Weight (Monoisotopic): 270.1016 | AlogP: 0.77 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.70 | CX LogD: 0.70 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: -0.33 |
References
| 1. Yasumoto M, Yamawaki I, Marunaka T, Hashimoto S.. (1978) Studies on antitumor agents, 2. Syntheses and antitumor activities of 1-(tetrahydro-2-furanyl)-5-fluorouracil and 1,3-bis(tetrahydro-2-furanyl)-5-fluorouracil., 21 (8): [PMID:357721] [10.1021/jm00206a004] |
Source
Source(1):