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ID: ALA152838
Max Phase: Preclinical
Molecular Formula: C12H8F3N5O2
Molecular Weight: 311.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1[nH]c(Nc2cccc(OC(F)(F)F)c2)nc2ncnc1-2
Standard InChI: InChI=1S/C12H8F3N5O2/c13-12(14,15)22-7-3-1-2-6(4-7)18-11-19-9-8(10(21)20-11)16-5-17-9/h1-5H,(H3,16,17,18,19,20,21)
Standard InChI Key: WZTKEJACURKJOE-UHFFFAOYSA-N
Associated Targets(non-human)
Thymidine kinase 140 Activities
Thymidine kinase 131 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 311.22 | Molecular Weight (Monoisotopic): 311.0630 | AlogP: 2.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 95.95 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.81 | CX Basic pKa: | CX LogP: 3.36 | CX LogD: 2.45 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -1.26 |
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):