ID: ALA125152
Chembl Id: CHEMBL125152
PubChem CID: 9998846
Max Phase: Preclinical
Molecular Formula: C18H24N2O6
Molecular Weight: 364.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCOc1cccc(Cc2cn(COC(CO)CO)c(=O)[nH]c2=O)c1
Standard InChI: InChI=1S/C18H24N2O6/c1-2-6-25-15-5-3-4-13(8-15)7-14-9-20(18(24)19-17(14)23)12-26-16(10-21)11-22/h3-5,8-9,16,21-22H,2,6-7,10-12H2,1H3,(H,19,23,24)
Standard InChI Key: GFWYTORHRMJMKU-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: 364.40 | Molecular Weight (Monoisotopic): 364.1634 | AlogP: 0.24 | #Rotatable Bonds: 10 |
| Polar Surface Area: 113.78 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.95 | CX Basic pKa: ┄ | CX LogP: 0.81 | CX LogD: 0.81 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.56 | Np Likeness Score: -0.32 |
| 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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