ID: ALA340318
Chembl Id: CHEMBL340318
PubChem CID: 10083298
Max Phase: Preclinical
Molecular Formula: C11H9N3O4
Molecular Weight: 247.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])c1ccc(Cc2cnc(O)nc2O)cc1
Standard InChI: InChI=1S/C11H9N3O4/c15-10-8(6-12-11(16)13-10)5-7-1-3-9(4-2-7)14(17)18/h1-4,6H,5H2,(H2,12,13,15,16)
Standard InChI Key: BYMQTBCOJXZMED-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 247.21 | Molecular Weight (Monoisotopic): 247.0593 | AlogP: 1.39 | #Rotatable Bonds: 3 |
| Polar Surface Area: 109.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.19 | CX Basic pKa: ┄ | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.63 | Np Likeness Score: -0.73 |
| 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] |
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