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ID: ALA345718
Max Phase: Preclinical
Molecular Formula: C7H10IN3O3
Molecular Weight: 311.08
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCOCn1cc(I)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C7H10IN3O3/c8-5-3-11(4-14-2-1-9)7(13)10-6(5)12/h3H,1-2,4,9H2,(H,10,12,13)
Standard InChI Key: JRCOJTSUGMFKCV-UHFFFAOYSA-N
Associated Targets(Human)
Thymidine kinase, cytosolic 627 Activities
Associated Targets(non-human)
L cells 98 Activities
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Human alphaherpesvirus 1 11089 Activities
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Vaccinia virus 4609 Activities
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Human adenovirus 5 897 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: 311.08 | Molecular Weight (Monoisotopic): 310.9767 | AlogP: -0.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.11 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.42 | CX Basic pKa: 9.49 | CX LogP: -1.54 | CX LogD: -2.37 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.56 | Np Likeness Score: -0.52 |
References
| 1. Kelley JL, Krochmal MP, Schaeffer HJ.. (1981) Pyrimidine acyclic nucleosides. 5-Substituted 1-[(2-aminoethoxy)methyl]uracils as candidate antivirals., 24 (4): [PMID:6267283] [10.1021/jm00136a020] |
Source
Source(1):