ID: ALA123799
Chembl Id: CHEMBL123799
PubChem CID: 10472053
Max Phase: Preclinical
Molecular Formula: C17H22N2O5
Molecular Weight: 334.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCOc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1
Standard InChI: InChI=1S/C17H22N2O5/c1-2-7-24-15-5-3-4-13(10-15)9-14-11-19(12-23-8-6-20)17(22)18-16(14)21/h3-5,10-11,20H,2,6-9,12H2,1H3,(H,18,21,22)
Standard InChI Key: DXUZJGHBPUXUEL-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: 334.37 | Molecular Weight (Monoisotopic): 334.1529 | AlogP: 0.88 | #Rotatable Bonds: 9 |
| Polar Surface Area: 93.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.95 | CX Basic pKa: ┄ | CX LogP: 1.44 | CX LogD: 1.44 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.66 | Np Likeness Score: -0.68 |
| 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] |
Source(1):
