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ID: ALA1790059
Max Phase: Preclinical
Molecular Formula: C10H15N3O5
Molecular Weight: 257.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C10H15N3O5/c11-2-5-3-13(10(17)12-9(5)16)8-1-6(15)7(4-14)18-8/h3,6-8,14-15H,1-2,4,11H2,(H,12,16,17)/t6-,7+,8+/m0/s1
Standard InChI Key: XOTMMXUBXHCRGI-XLPZGREQSA-N
Associated Targets(non-human)
Thymidine kinase 2 53 Activities
Thymidine kinase 94 Activities
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Human alphaherpesvirus 1 11089 Activities
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L1210 27553 Activities
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Thymidine kinase, cytosolic 80 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: 257.25 | Molecular Weight (Monoisotopic): 257.1012 | AlogP: -2.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 130.57 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.72 | CX Basic pKa: 8.81 | CX LogP: -2.87 | CX LogD: -4.02 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.48 | Np Likeness Score: 0.82 |
References
| 1. Shiau GT, Schinazi RF, Chen MS, Prusoff WH.. (1980) Synthesis and biological activities of 5-(hydroxymethyl, azidomethyl, or aminomethyl)-2'-deoxyuridine and related 5'-substituted analogues., 23 (2): [PMID:6244411] [10.1021/jm00176a005] |
| 2. Hampton A, Chawla RR, Kappler F.. (1982) Species- or isozyme-specific enzyme inhibitors. 5. Differential effects of thymidine substituents on affinity for rat thymidine kinase isozymes., 25 (6): [PMID:7097717] [10.1021/jm00348a007] |
| 3. Hampton A, Kappler F, Chawla RR.. (1979) Design of species- or isozyme-specific enzyme inhibitors. 1. Effect of thymidine substituents on affinity for the thymidine site of hamster cytoplasmic thymidine kinase., 22 (6): [PMID:458818] [10.1021/jm00192a005] |
| 4. Hampton A, Kappler F, Chawla RR.. (1979) Design of species- or isozyme-specific enzyme inhibitors. 2. Differences between a bacterial and a mammalian thymidine kinase in the effect of thymidine substituents on affinity for the thymidine site., 22 (12): [PMID:395303] [10.1021/jm00198a017] |
Source
Source(1):