ID: ALA127375
Chembl Id: CHEMBL127375
PubChem CID: 10042132
Max Phase: Preclinical
Molecular Formula: C15H15F3N2O3
Molecular Weight: 328.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ncc(Cc2cccc(OCCCC(F)(F)F)c2)c(O)n1
Standard InChI: InChI=1S/C15H15F3N2O3/c16-15(17,18)5-2-6-23-12-4-1-3-10(8-12)7-11-9-19-14(22)20-13(11)21/h1,3-4,8-9H,2,5-7H2,(H2,19,20,21,22)
Standard InChI Key: NCTCMHSWZNKCME-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: 328.29 | Molecular Weight (Monoisotopic): 328.1035 | AlogP: 3.20 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.20 | CX Basic pKa: ┄ | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -0.75 |
| 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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