| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3143488
Max Phase: Preclinical
Molecular Formula: C12H17N3O5
Molecular Weight: 283.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO
Standard InChI: InChI=1S/C12H17N3O5/c1-2-11(17)20-7-5-10(19-8(7)6-16)15-4-3-9(13)14-12(15)18/h3-4,7-8,10,16H,2,5-6H2,1H3,(H2,13,14,18)/t7-,8+,10+/m0/s1
Standard InChI Key: QQALDPVMMADKKY-QXFUBDJGSA-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 |
|---|
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 |
|---|
Properties
| Molecular Weight: 283.28 | Molecular Weight (Monoisotopic): 283.1168 | AlogP: -0.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 116.67 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.76 | CX LogD: -0.76 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.71 | Np Likeness Score: 1.28 |
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):