| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3143493
Max Phase: Preclinical
Molecular Formula: C10H15N3O4
Molecular Weight: 241.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO
Standard InChI: InChI=1S/C10H15N3O4/c1-16-6-4-9(17-7(6)5-14)13-3-2-8(11)12-10(13)15/h2-3,6-7,9,14H,4-5H2,1H3,(H2,11,12,15)/t6-,7+,9+/m0/s1
Standard InChI Key: AHMIQNIHGPSTCJ-LKEWCRSYSA-N
Associated Targets(non-human)
Thymidine kinase 2 53 Activities
Thymidine kinase 94 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: 241.25 | Molecular Weight (Monoisotopic): 241.1063 | AlogP: -0.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 99.60 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -1.25 | CX LogD: -1.25 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.71 | Np Likeness Score: 1.36 |
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):