| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA262742
Max Phase: Preclinical
Molecular Formula: C14H15N5O3
Molecular Weight: 301.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCC(O)Cn1cnc2c(O)nc(Nc3ccccc3)nc21
Standard InChI: InChI=1S/C14H15N5O3/c20-7-10(21)6-19-8-15-11-12(19)17-14(18-13(11)22)16-9-4-2-1-3-5-9/h1-5,8,10,20-21H,6-7H2,(H2,16,17,18,22)
Standard InChI Key: XOLURXZZWXSYJS-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: 301.31 | Molecular Weight (Monoisotopic): 301.1175 | AlogP: 0.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 116.32 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.47 | CX Basic pKa: 0.74 | CX LogP: 1.02 | CX LogD: 1.02 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.55 | Np Likeness Score: -1.01 |
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):