| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4294814
Max Phase: Preclinical
Molecular Formula: C12H10IN3O4
Molecular Weight: 387.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C(=N\O)n2cc(I)c(=O)[nH]c2=O)cc1
Standard InChI: InChI=1S/C12H10IN3O4/c1-20-8-4-2-7(3-5-8)10(15-19)16-6-9(13)11(17)14-12(16)18/h2-6,19H,1H3,(H,14,17,18)/b15-10+
Standard InChI Key: JRAMKTLSJNBXLL-XNTDXEJSSA-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: 387.13 | Molecular Weight (Monoisotopic): 386.9716 | AlogP: 0.83 | #Rotatable Bonds: 2 |
| Polar Surface Area: 96.68 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.06 | CX Basic pKa: | CX LogP: 1.82 | CX LogD: 1.32 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.26 | Np Likeness Score: -0.59 |
References
| 1. Zhao S, Li K, Jin Y, Lin J.. (2018) Synthesis and biological evaluation of novel 1-(aryl-aldehyde-oxime)uracil derivatives as a new class of thymidine phosphorylase inhibitors., 144 [PMID:29247859] [10.1016/j.ejmech.2017.12.016] |
Source
Source(1):