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ID: ALA2448169
Max Phase: Preclinical
Molecular Formula: C9H10BrFN2O5
Molecular Weight: 325.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)cc1Br
Standard InChI: InChI=1S/C9H10BrFN2O5/c10-3-1-13(9(17)12-7(3)16)8-5(11)6(15)4(2-14)18-8/h1,4-6,8,14-15H,2H2,(H,12,16,17)/t4-,5+,6-,8-/m0/s1
Standard InChI Key: WFOXFPXBLFRFHB-GCJQMDKQSA-N
Associated Targets(Human)
Homo sapiens 32628 Activities
Associated Targets(non-human)
Mus musculus 284745 Activities
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Human alphaherpesvirus 1 11089 Activities
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Human alphaherpesvirus 2 4932 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: 325.09 | Molecular Weight (Monoisotopic): 323.9757 | AlogP: -1.11 | #Rotatable Bonds: 2 |
| Polar Surface Area: 104.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.49 | CX Basic pKa: | CX LogP: -0.70 | CX LogD: -0.73 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.64 | Np Likeness Score: 0.62 |
References
| 1. Mercer JR, Xu LH, Knaus EE, Wiebe LI.. (1989) Synthesis and tumor uptake of 5-82Br- and 5-131I-labeled 5-halo-1-(2-fluoro-2-deoxy-beta-D-ribofuranosyl)uracils., 32 (6): [PMID:2524593] [10.1021/jm00126a024] |
| 2. Watanabe KA, Su TL, Klein RS, Chu CK, Matsuda A, Chun MW, Lopez C, Fox JJ.. (1983) Nucleosides. 123. Synthesis of antiviral nucleosides: 5-substituted 1-(2-deoxy-2-halogeno-beta-D-arabinofuranosyl)cytosines and -uracils. Some structure-activity relationships., 26 (2): [PMID:6298422] [10.1021/jm00356a007] |
| 3. Ma T, Pai SB, Zhu YL, Lin JS, Shanmuganathan K, Du J, Wang C, Kim H, Newton MG, Cheng YC, Chu CK.. (1996) Structure--activity relationships of 1-(2-Deoxy-2-fluoro-beta-L-arabinofuranosyl)pyrimidine nucleosides as anti-hepatitis B virus agents., 39 (14): [PMID:8709113] [10.1021/jm960098l] |
Source
Source(1):