| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA125136
Max Phase: Preclinical
Molecular Formula: C18H23FN2O6
Molecular Weight: 382.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)n(COC(CO)CO)cc1Cc1cccc(OCCCF)c1
Standard InChI: InChI=1S/C18H23FN2O6/c19-5-2-6-26-15-4-1-3-13(8-15)7-14-9-21(18(25)20-17(14)24)12-27-16(10-22)11-23/h1,3-4,8-9,16,22-23H,2,5-7,10-12H2,(H,20,24,25)
Standard InChI Key: DQDHGOKDAJBXQY-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: 382.39 | Molecular Weight (Monoisotopic): 382.1540 | AlogP: 0.19 | #Rotatable Bonds: 11 |
| Polar Surface Area: 113.78 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.95 | CX Basic pKa: | CX LogP: 0.19 | CX LogD: 0.19 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -0.38 |
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):