| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA261325
Max Phase: Preclinical
Molecular Formula: C11H16N2O5
Molecular Weight: 256.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17)/t7-,8+,9-/m0/s1
Standard InChI Key: XACKNLSZYYIACO-YIZRAAEISA-N
Associated Targets(non-human)
Thymidine kinase 49 Activities
Molecule Features
| Natural Product: Yes | 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: 256.26 | Molecular Weight (Monoisotopic): 256.1059 | AlogP: -1.26 | #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: 9.95 | CX Basic pKa: | CX LogP: -0.67 | CX LogD: -0.68 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.63 | Np Likeness Score: 0.76 |
References
| 1. Focher F, Lossani A, Verri A, Spadari S, Maioli A, Gambino JJ, Wright GE, Eberle R, Black DH, Medveczky P, Medveczky M, Shugar D.. (2007) Sensitivity of monkey B virus (Cercopithecine herpesvirus 1) to antiviral drugs: role of thymidine kinase in antiviral activities of substrate analogs and acyclonucleosides., 51 (6): [PMID:17438061] [10.1128/aac.01284-06] |
Source
Source(1):