ID: ALA124639
Chembl Id: CHEMBL124639
PubChem CID: 9992761
Max Phase: Preclinical
Molecular Formula: C14H16N2O3
Molecular Weight: 260.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCOc1cccc(Cc2cnc(O)nc2O)c1
Standard InChI: InChI=1S/C14H16N2O3/c1-2-6-19-12-5-3-4-10(8-12)7-11-9-15-14(18)16-13(11)17/h3-5,8-9H,2,6-7H2,1H3,(H2,15,16,17,18)
Standard InChI Key: DCOWRPQOIGKDAP-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: 260.29 | Molecular Weight (Monoisotopic): 260.1161 | AlogP: 2.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.20 | CX Basic pKa: ┄ | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.86 | Np Likeness Score: -0.55 |
| 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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