| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA160499
Max Phase: Preclinical
Molecular Formula: C12H17N3O5
Molecular Weight: 283.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO
Standard InChI: InChI=1S/C12H17N3O5/c1-6-4-15(12(19)14-11(6)18)10-3-8(13-7(2)17)9(5-16)20-10/h4,8-10,16H,3,5H2,1-2H3,(H,13,17)(H,14,18,19)
Standard InChI Key: OCWNRLPPKHGFCE-UHFFFAOYSA-N
Associated Targets(non-human)
Thymidine kinase 94 Activities
Thymidine kinase 2 53 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 283.28 | Molecular Weight (Monoisotopic): 283.1168 | AlogP: -1.37 | #Rotatable Bonds: 3 |
| Polar Surface Area: 113.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.96 | CX Basic pKa: | CX LogP: -1.41 | CX LogD: -1.41 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.63 | Np Likeness Score: 0.53 |
References
| 1. 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] |
Source
Source(1):