| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2418084
Max Phase: Preclinical
Molecular Formula: C10H6N6O3S
Molecular Weight: 290.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=S)[nH]c2nc(-c3cccc([N+](=O)[O-])c3)nn12
Standard InChI: InChI=1S/C10H6N6O3S/c17-10-13-9(20)12-8-11-7(14-15(8)10)5-2-1-3-6(4-5)16(18)19/h1-4H,(H2,11,12,13,14,17,20)
Standard InChI Key: POVHMYQZMKYUGD-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: 290.26 | Molecular Weight (Monoisotopic): 290.0222 | AlogP: 1.05 | #Rotatable Bonds: 2 |
| Polar Surface Area: 121.98 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.11 | CX Basic pKa: | CX LogP: 2.76 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.41 | Np Likeness Score: -1.99 |
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):