| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA152257
Max Phase: Preclinical
Molecular Formula: C12H9F2N5O
Molecular Weight: 277.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1[nH]c(Nc2cccc(C(F)F)c2)nc2ncnc1-2
Standard InChI: InChI=1S/C12H9F2N5O/c13-9(14)6-2-1-3-7(4-6)17-12-18-10-8(11(20)19-12)15-5-16-10/h1-5,9H,(H3,15,16,17,18,19,20)
Standard InChI Key: JRLITVMWEMTPRW-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 |
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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: 277.23 | Molecular Weight (Monoisotopic): 277.0775 | AlogP: 2.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.72 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.81 | CX Basic pKa: | CX LogP: 2.32 | CX LogD: 1.41 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -1.24 |
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):