| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA127529
Max Phase: Preclinical
Molecular Formula: C11H9ClN2O2
Molecular Weight: 236.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ncc(Cc2ccccc2Cl)c(O)n1
Standard InChI: InChI=1S/C11H9ClN2O2/c12-9-4-2-1-3-7(9)5-8-6-13-11(16)14-10(8)15/h1-4,6H,5H2,(H2,13,14,15,16)
Standard InChI Key: CPQAZTSRWAQRAQ-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: 236.66 | Molecular Weight (Monoisotopic): 236.0353 | AlogP: 2.13 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.18 | CX Basic pKa: | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.84 | Np Likeness Score: -0.79 |
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):