| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3143225
Max Phase: Preclinical
Molecular Formula: C15H16N2O5
Molecular Weight: 304.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccccc1
Standard InChI: InChI=1S/C15H16N2O5/c18-8-12-11(19)6-13(22-12)17-7-10(14(20)16-15(17)21)9-4-2-1-3-5-9/h1-5,7,11-13,18-19H,6,8H2,(H,16,20,21)/t11-,12+,13+/m0/s1
Standard InChI Key: GLRAEFXZTFJYRZ-YNEHKIRRSA-N
Associated Targets(non-human)
Thymidine kinase 276 Activities
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: 304.30 | Molecular Weight (Monoisotopic): 304.1059 | AlogP: -0.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.57 | CX Basic pKa: | CX LogP: 0.15 | CX LogD: 0.15 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: 0.71 |
References
| 1. De Winter H, Herdewijn P.. (1996) Understanding the binding of 5-substituted 2'-deoxyuridine substrates to thymidine kinase of herpes simplex virus type-1., 39 (24): [PMID:8941385] [10.1021/jm960278v] |
Source
Source(1):