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ID: ALA145130
Max Phase: Preclinical
Molecular Formula: C7H10ClN3O3
Molecular Weight: 219.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCOCn1cc(Cl)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C7H10ClN3O3/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: NMOXYSZQBMTJIB-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: 219.63 | Molecular Weight (Monoisotopic): 219.0411 | AlogP: -0.88 | #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: 8.34 | CX Basic pKa: 9.48 | CX LogP: -1.92 | CX LogD: -2.70 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.64 | Np Likeness Score: -0.55 |
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):