| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA126468
Max Phase: Preclinical
Molecular Formula: C17H21FN2O5
Molecular Weight: 352.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)n(COCCO)cc1Cc1cccc(OCCCF)c1
Standard InChI: InChI=1S/C17H21FN2O5/c18-5-2-7-25-15-4-1-3-13(10-15)9-14-11-20(12-24-8-6-21)17(23)19-16(14)22/h1,3-4,10-11,21H,2,5-9,12H2,(H,19,22,23)
Standard InChI Key: APGFFBHJDGIFJW-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: 352.36 | Molecular Weight (Monoisotopic): 352.1434 | AlogP: 0.83 | #Rotatable Bonds: 10 |
| 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: 0.82 | CX LogD: 0.82 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -0.73 |
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):