ID: ALA124537
Chembl Id: CHEMBL124537
PubChem CID: 10105945
Max Phase: Preclinical
Molecular Formula: C12H10N2O4
Molecular Weight: 246.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ncc(Cc2ccc3c(c2)OCO3)c(O)n1
Standard InChI: InChI=1S/C12H10N2O4/c15-11-8(5-13-12(16)14-11)3-7-1-2-9-10(4-7)18-6-17-9/h1-2,4-5H,3,6H2,(H2,13,14,15,16)
Standard InChI Key: XXHWOENZMHTWGE-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: 246.22 | Molecular Weight (Monoisotopic): 246.0641 | AlogP: 1.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 84.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.20 | CX Basic pKa: ┄ | CX LogP: 2.43 | CX LogD: 2.43 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: 0.01 |
| 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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