ID: ALA124860
Chembl Id: CHEMBL124860
PubChem CID: 10082445
Max Phase: Preclinical
Molecular Formula: C12H9N3O2
Molecular Weight: 227.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1ccc(Cc2cnc(O)nc2O)cc1
Standard InChI: InChI=1S/C12H9N3O2/c13-6-9-3-1-8(2-4-9)5-10-7-14-12(17)15-11(10)16/h1-4,7H,5H2,(H2,14,15,16,17)
Standard InChI Key: OEPKHDANZVHOBB-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: 227.22 | Molecular Weight (Monoisotopic): 227.0695 | AlogP: 1.35 | #Rotatable Bonds: 2 |
| Polar Surface Area: 90.03 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.93 | CX Basic pKa: ┄ | CX LogP: 2.66 | CX LogD: 2.66 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.81 | Np Likeness Score: -0.74 |
| 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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