| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA81308
Max Phase: Preclinical
Molecular Formula: C9H12N8O3
Molecular Weight: 280.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [N-]=[N+]=NC(Cn1cnc2c(O)nc(N)nc21)C(O)CO
Standard InChI: InChI=1S/C9H12N8O3/c10-9-13-7-6(8(20)14-9)12-3-17(7)1-4(15-16-11)5(19)2-18/h3-5,18-19H,1-2H2,(H3,10,13,14,20)
Standard InChI Key: HLYUQTKSZACKFO-UHFFFAOYSA-N
Associated Targets(non-human)
Purine-nucleoside phosphorylase 70 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 280.25 | Molecular Weight (Monoisotopic): 280.1032 | AlogP: -0.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 179.07 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -10.34 | CX Basic pKa: 0.88 | CX LogP: -1.06 | CX LogD: -1.18 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.31 | Np Likeness Score: -0.07 |
References
| 1. Niwas S, Chand P, Pathak VP, Montgomery JA.. (1994) Structure-based design of inhibitors of purine nucleoside phosphorylase. 5. 9-Deazahypoxanthines., 37 (15): [PMID:8057293] [10.1021/jm00041a027] |
Source
Source(1):