| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA375147
Max Phase: Preclinical
Molecular Formula: C17H16N2O6
Molecular Weight: 344.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1nc2oc(-c3cccc(O)c3)cc2cn1[C@H]1C[C@H](O)[C@@H](CO)O1
Standard InChI: InChI=1S/C17H16N2O6/c20-8-14-12(22)6-15(24-14)19-7-10-5-13(25-16(10)18-17(19)23)9-2-1-3-11(21)4-9/h1-5,7,12,14-15,20-22H,6,8H2/t12-,14+,15+/m0/s1
Standard InChI Key: HDOMTYGIAXABKT-NWANDNLSSA-N
Associated Targets(Human)
Thymidine kinase, cytosolic 627 Activities
OST 42 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Thymidine kinase 140 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Thymidine kinase 56 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: 344.32 | Molecular Weight (Monoisotopic): 344.1008 | AlogP: 1.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 117.95 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.12 | CX Basic pKa: | CX LogP: 0.04 | CX LogD: 0.03 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: 0.92 |
References
| 1. Chitneni SK, Deroose CM, Balzarini J, Gijsbers R, Celen SJ, de Groot TJ, Debyser Z, Mortelmans L, Verbruggen AM, Bormans GM.. (2007) Synthesis and preliminary evaluation of 18F- or 11C-labeled bicyclic nucleoside analogues as potential probes for imaging varicella-zoster virus thymidine kinase gene expression using positron emission tomography., 50 (5): [PMID:17298046] [10.1021/jm060964m] |
| 2. Chitneni SK, Deroose CM, Fonge H, Gijsbers R, Dyubankova N, Balzarini J, Debyser Z, Mortelmans L, Verbruggen AM, Bormans GM.. (2007) Synthesis and biological evaluation of an 123I-labeled bicyclic nucleoside analogue (BCNA) as potential SPECT tracer for VZV-tk reporter gene imaging., 17 (12): [PMID:17446073] [10.1016/j.bmcl.2007.03.081] |
Source
Source(1):