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ID: ALA169744
Max Phase: Preclinical
Molecular Formula: C9H12FN3O4
Molecular Weight: 245.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC1CC(n2cc(F)c(=O)[nH]c2=O)OC1CO
Standard InChI: InChI=1S/C9H12FN3O4/c10-4-2-13(9(16)12-8(4)15)7-1-5(11)6(3-14)17-7/h2,5-7,14H,1,3,11H2,(H,12,15,16)
Standard InChI Key: ZOVOMLAVOZMLDE-UHFFFAOYSA-N
Associated Targets(non-human)
unidentified adenovirus 149 Activities
Staphylococcus aureus 210822 Activities
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L cells 98 Activities
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Enterococcus faecalis 29875 Activities
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Streptococcus agalactiae 1777 Activities
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Priestia megaterium 1154 Activities
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Candida albicans 78123 Activities
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Streptococcus pyogenes 16140 Activities
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Vibrio cholerae 1211 Activities
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Pasteurella multocida 1166 Activities
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Salmonella typhimurium 15756 Activities
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Salmonella 646 Activities
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Shigella flexneri 1836 Activities
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Serratia marcescens 3237 Activities
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Klebsiella pneumoniae 43867 Activities
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Klebsiella aerogenes 4963 Activities
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Citrobacter freundii 1864 Activities
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Proteus vulgaris 5823 Activities
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Proteus mirabilis 3894 Activities
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Pseudomonas aeruginosa 123386 Activities
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P388 20296 Activities
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L1210 27553 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: 245.21 | Molecular Weight (Monoisotopic): 245.0812 | AlogP: -1.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 110.34 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.00 | CX Basic pKa: 8.96 | CX LogP: -2.59 | CX LogD: -2.96 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.57 | Np Likeness Score: 0.49 |
References
| 1. Lin TS, Brubaker WF, Wang ZH, Park S, Prusoff WH.. (1986) Antineoplastic activity of 3'-(chloroethyl)nitrosourea analogues of 2'-deoxyuridine and 2'-deoxy-5-fluorouridine., 29 (5): [PMID:2939245] [10.1021/jm00155a044] |
| 2. Krenitsky TA, Freeman GA, Shaver SR, Beacham LM, Hurlbert S, Cohn NK, Elwell LP, Selway JW.. (1983) 3'-Amino-2',3'-dideoxyribonucleosides of some pyrimidines: synthesis and biological activities., 26 (6): [PMID:6854592] [10.1021/jm00360a019] |
Source
Source(1):