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ID: ALA3272485
Max Phase: Preclinical
Molecular Formula: C8H9FN2O3
Molecular Weight: 200.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)n([C@@H]2CCCO2)cc1F
Standard InChI: InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)/t6-/m0/s1
Standard InChI Key: WFWLQNSHRPWKFK-LURJTMIESA-N
Associated Targets(non-human)
YOSHIDA (16 Activities)
Rattus norvegicus (775804 Activities)
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Staphylococcus aureus (210822 Activities)
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Micrococcus luteus (7463 Activities)
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Micrococcus flavus (568 Activities)
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Bacillus subtilis (32866 Activities)
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Escherichia coli (133304 Activities)
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Klebsiella pneumoniae (43867 Activities)
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Proteus vulgaris (5823 Activities)
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Brevundimonas diminuta (78 Activities)
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Molecule Features
| Natural Product: Yes | 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: 200.17 | Molecular Weight (Monoisotopic): 200.0597 | AlogP: -0.02 | #Rotatable Bonds: 1 |
| Polar Surface Area: 64.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.08 | CX Basic pKa: | CX LogP: 0.02 | CX LogD: -0.06 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.69 | Np Likeness Score: -0.40 |
References
| 1. Yasumoto M, Moriyama A, Unemi N, Hashimoto S, Suzue T.. (1977) Studies of antitumor agents. 1. Resolution of racemic 1-(tetrahydro-2-furanyl)-k-fluorouracil into the R and S isomers and examination of the biological activities of the isomers., 20 (12): [PMID:338900] [10.1021/jm00222a011] |
Source
Source(1):