| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA436424
Max Phase: Preclinical
Molecular Formula: C14H12F3N5O2
Molecular Weight: 339.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCCn1cnc2c(O)nc(Nc3cccc(C(F)(F)F)c3)nc21
Standard InChI: InChI=1S/C14H12F3N5O2/c15-14(16,17)8-2-1-3-9(6-8)19-13-20-11-10(12(24)21-13)18-7-22(11)4-5-23/h1-3,6-7,23H,4-5H2,(H2,19,20,21,24)
Standard InChI Key: HYRNWJJFRFEJQZ-UHFFFAOYSA-N
Associated Targets(non-human)
Thymidine kinase 140 Activities
Thymidine kinase 131 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: 339.28 | Molecular Weight (Monoisotopic): 339.0943 | AlogP: 2.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.46 | CX Basic pKa: 0.72 | CX LogP: 2.52 | CX LogD: 2.52 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -1.58 |
References
| 1. Xu H, Maga G, Focher F, Smith ER, Spadari S, Gambino J, Wright GE.. (1995) Synthesis, properties, and pharmacokinetic studies of N2-phenylguanine derivatives as inhibitors of herpes simplex virus thymidine kinases., 38 (1): [PMID:7837239] [10.1021/jm00001a010] |
Source
Source(1):