| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA213308
Max Phase: Preclinical
Molecular Formula: C11H14F2N2O5
Molecular Weight: 292.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1CC[18F]
Standard InChI: InChI=1S/C11H14F2N2O5/c12-2-1-5-3-15(11(19)14-9(5)18)10-7(13)8(17)6(4-16)20-10/h3,6-8,10,16-17H,1-2,4H2,(H,14,18,19)/t6-,7+,8-,10-/m1/s1/i12-1
Standard InChI Key: YZWKNLYHUWQETA-MDNFEIMLSA-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: 292.24 | Molecular Weight (Monoisotopic): 292.0871 | AlogP: -1.36 | #Rotatable Bonds: 4 |
| 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: 9.84 | CX Basic pKa: | CX LogP: -1.23 | CX LogD: -1.23 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.64 | Np Likeness Score: 0.60 |
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):