| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA64766
Max Phase: Preclinical
Molecular Formula: C11H8ClN5
Molecular Weight: 245.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1[nH]c(Nc2ccccc2)nc2ncnc1-2
Standard InChI: InChI=1S/C11H8ClN5/c12-9-8-10(14-6-13-8)17-11(16-9)15-7-4-2-1-3-5-7/h1-6H,(H2,13,14,15,16,17)
Standard InChI Key: XIJHMCHYHSKERV-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 |
|---|
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: 245.67 | Molecular Weight (Monoisotopic): 245.0468 | AlogP: 2.70 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.49 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.99 | CX Basic pKa: | CX LogP: 2.46 | CX LogD: 1.55 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.68 | Np Likeness Score: -1.30 |
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):