ID: ALA339510
Chembl Id: CHEMBL339510
PubChem CID: 10037196
Max Phase: Preclinical
Molecular Formula: C11H8F2N2O2
Molecular Weight: 238.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ncc(Cc2cc(F)cc(F)c2)c(O)n1
Standard InChI: InChI=1S/C11H8F2N2O2/c12-8-2-6(3-9(13)4-8)1-7-5-14-11(17)15-10(7)16/h2-5H,1H2,(H2,14,15,16,17)
Standard InChI Key: BHDDNVOOBICCPP-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: 238.19 | Molecular Weight (Monoisotopic): 238.0554 | AlogP: 1.76 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.19 | CX Basic pKa: ┄ | CX LogP: 3.09 | CX LogD: 3.09 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.84 | Np Likeness Score: -0.67 |
| 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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