| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3144572
Max Phase: Preclinical
Molecular Formula: C16H25N5O4
Molecular Weight: 351.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCNC1=NC(=O)C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=N1
Standard InChI: InChI=1S/C16H25N5O4/c1-2-3-4-5-6-17-16-19-14-13(15(24)20-16)18-9-21(14)12-7-10(23)11(8-22)25-12/h9-13,22-23H,2-8H2,1H3,(H,17,20,24)/t10-,11+,12+,13?/m0/s1
Standard InChI Key: FFBOVHMAJFGZJE-VCKSIFHUSA-N
Associated Targets(non-human)
Thymidine kinase 140 Activities
Thymidine kinase 276 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 351.41 | Molecular Weight (Monoisotopic): 351.1907 | AlogP: -0.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 119.11 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.87 | CX Basic pKa: 2.08 | CX LogP: -0.07 | CX LogD: -0.07 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: 0.83 |
References
| 1. Hildebrand C, Sandoli D, Focher F, Gambino J, Ciarrocchi G, Spadari S, Wright G.. (1990) Structure-activity relationships of N2-substituted guanines as inhibitors of HSV1 and HSV2 thymidine kinases., 33 (1): [PMID:2153203] [10.1021/jm00163a033] |
Source
Source(1):