ID: ALA340623
Chembl Id: CHEMBL340623
PubChem CID: 10425623
Max Phase: Preclinical
Molecular Formula: C14H14F2N2O4
Molecular Weight: 312.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]c(=O)n(COCCO)cc1Cc1cc(F)cc(F)c1
Standard InChI: InChI=1S/C14H14F2N2O4/c15-11-4-9(5-12(16)6-11)3-10-7-18(8-22-2-1-19)14(21)17-13(10)20/h4-7,19H,1-3,8H2,(H,17,20,21)
Standard InChI Key: VBSGPACHJJWZLB-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: 312.27 | Molecular Weight (Monoisotopic): 312.0922 | AlogP: 0.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.15 | CX Basic pKa: ┄ | CX LogP: 1.00 | CX LogD: 1.00 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: -0.80 |
| 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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