| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2418085
Max Phase: Preclinical
Molecular Formula: C11H6F3N5OS
Molecular Weight: 313.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=S)[nH]c2nc(-c3cccc(C(F)(F)F)c3)nn12
Standard InChI: InChI=1S/C11H6F3N5OS/c12-11(13,14)6-3-1-2-5(4-6)7-15-8-16-9(21)17-10(20)19(8)18-7/h1-4H,(H2,15,16,17,18,20,21)
Standard InChI Key: KKVCXVYSMIUBCE-UHFFFAOYSA-N
Associated Targets(Human)
Thymidine phosphorylase 504 Activities
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: 313.26 | Molecular Weight (Monoisotopic): 313.0245 | AlogP: 2.16 | #Rotatable Bonds: 1 |
| Polar Surface Area: 78.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.11 | CX Basic pKa: | CX LogP: 3.68 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: -1.90 |
References
| 1. Bera H, Tan BJ, Sun L, Dolzhenko AV, Chui WK, Chiu GN.. (2013) A structure-activity relationship study of 1,2,4-triazolo[1,5-a][1,3,5]triazin-5,7-dione and its 5-thioxo analogues on anti-thymidine phosphorylase and associated anti-angiogenic activities., 67 [PMID:23871912] [10.1016/j.ejmech.2013.06.051] |
Source
Source(1):