| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA127250
Max Phase: Preclinical
Molecular Formula: C16H20N2O5
Molecular Weight: 320.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1
Standard InChI: InChI=1S/C16H20N2O5/c1-2-23-14-5-3-4-12(9-14)8-13-10-18(11-22-7-6-19)16(21)17-15(13)20/h3-5,9-10,19H,2,6-8,11H2,1H3,(H,17,20,21)
Standard InChI Key: XYDCUDXJNVWIFC-UHFFFAOYSA-N
Associated Targets(non-human)
Uridine phosphorylase 1 51 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: 320.35 | Molecular Weight (Monoisotopic): 320.1372 | AlogP: 0.49 | #Rotatable Bonds: 8 |
| Polar Surface Area: 93.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.95 | CX Basic pKa: | CX LogP: 0.91 | CX LogD: 0.91 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.69 | Np Likeness Score: -0.76 |
References
| 1. Orr GF, Musso DL, Boswell GE, Kelley JL, Joyner SS, Davis ST, Baccanari DP.. (1995) Inhibition of uridine phosphorylase: synthesis and structure-activity relationships of aryl-substituted 5-benzyluracils and 1-[(2-hydroxyethoxy)methyl]-5-benzyluracils., 38 (19): [PMID:7562916] [10.1021/jm00019a015] |
Source
Source(1):