ID: ALA126752
Chembl Id: CHEMBL126752
PubChem CID: 11724849
Max Phase: Preclinical
Molecular Formula: C15H17ClN2O5
Molecular Weight: 340.76
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]c(=O)n(COC(CO)CO)cc1Cc1cccc(Cl)c1
Standard InChI: InChI=1S/C15H17ClN2O5/c16-12-3-1-2-10(5-12)4-11-6-18(15(22)17-14(11)21)9-23-13(7-19)8-20/h1-3,5-6,13,19-20H,4,7-9H2,(H,17,21,22)
Standard InChI Key: FEOVRKPROCUWHY-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: 340.76 | Molecular Weight (Monoisotopic): 340.0826 | AlogP: 0.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 104.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.10 | CX Basic pKa: ┄ | CX LogP: 0.69 | CX LogD: 0.69 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: -0.44 |
| 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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