| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA292057
Max Phase: Preclinical
Molecular Formula: C12H11N5O
Molecular Weight: 241.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1[nH]c(NCc2ccccc2)nc2ncnc1-2
Standard InChI: InChI=1S/C12H11N5O/c18-11-9-10(15-7-14-9)16-12(17-11)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17,18)
Standard InChI Key: XWNJMSJGJFSGRY-UHFFFAOYSA-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: 241.25 | Molecular Weight (Monoisotopic): 241.0964 | AlogP: 1.62 | #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: 5.13 | CX Basic pKa: | CX LogP: 1.68 | CX LogD: 0.79 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.65 | Np Likeness Score: -0.88 |
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):