| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA419788
Max Phase: Preclinical
Molecular Formula: C17H22N2O5
Molecular Weight: 334.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1
Standard InChI: InChI=1S/C17H22N2O5/c1-12(2)24-15-5-3-4-13(9-15)8-14-10-19(11-23-7-6-20)17(22)18-16(14)21/h3-5,9-10,12,20H,6-8,11H2,1-2H3,(H,18,21,22)
Standard InChI Key: DCMRPHQMVPBKOO-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: 334.37 | Molecular Weight (Monoisotopic): 334.1529 | AlogP: 0.88 | #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: 1.33 | CX LogD: 1.33 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -0.77 |
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):