| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1190959
Max Phase: Preclinical
Molecular Formula: C4H4ClN3O2
Molecular Weight: 161.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(O)nc(O)c1Cl
Standard InChI: InChI=1S/C4H4ClN3O2/c5-1-2(6)7-4(10)8-3(1)9/h(H4,6,7,8,9,10)
Standard InChI Key: SPEJHKMQDKKCTG-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: 161.55 | Molecular Weight (Monoisotopic): 160.9992 | AlogP: 0.12 | #Rotatable Bonds: 0 |
| Polar Surface Area: 92.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.02 | CX Basic pKa: 0.08 | CX LogP: 1.09 | CX LogD: 1.09 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.50 | Np Likeness Score: -0.47 |
References
| 1. Sun L, Li J, Bera H, Dolzhenko AV, Chiu GN, Chui WK.. (2013) Fragment-based approach to the design of 5-chlorouracil-linked-pyrazolo[1,5-a][1,3,5]triazines as thymidine phosphorylase inhibitors., 70 [PMID:24177367] [10.1016/j.ejmech.2013.10.022] |
Source
Source(1):