| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA377118
Max Phase: Preclinical
Molecular Formula: C9H12FN5O3
Molecular Weight: 257.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(O)c2ncn(COC(CO)C[18F])c2n1
Standard InChI: InChI=1S/C9H12FN5O3/c10-1-5(2-16)18-4-15-3-12-6-7(15)13-9(11)14-8(6)17/h3,5,16H,1-2,4H2,(H3,11,13,14,17)/i10-1
Standard InChI Key: NNQXQVNIWUIGQN-LMANFOLPSA-N
Associated Targets(non-human)
RG2 196 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: 257.23 | Molecular Weight (Monoisotopic): 257.0924 | AlogP: -0.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 119.31 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.58 | CX Basic pKa: 1.01 | CX LogP: -0.30 | CX LogD: -0.30 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.65 | Np Likeness Score: -0.18 |
References
| 1. Pillarsetty N, Cai S, Ageyeva L, Finn RD, Blasberg RG.. (2006) Synthesis and evaluation of [18F] labeled pyrimidine nucleosides for positron emission tomography imaging of herpes simplex virus 1 thymidine kinase gene expression., 49 (17): [PMID:16913728] [10.1021/jm0512847] |
Source
Source(1):