| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA83601
Max Phase: Preclinical
Molecular Formula: C5H5N5O
Molecular Weight: 151.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2[nH]cnc(O)c-2n1
Standard InChI: InChI=1S/C5H5N5O/c6-5-9-2-3(10-5)7-1-8-4(2)11/h1H,(H4,6,7,8,9,10,11)
Standard InChI Key: NVDXOOZGKFFGDJ-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: 151.13 | Molecular Weight (Monoisotopic): 151.0494 | AlogP: -0.41 | #Rotatable Bonds: 0 |
| Polar Surface Area: 100.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.50 | CX Basic pKa: 4.16 | CX LogP: -0.16 | CX LogD: -0.19 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.47 | Np Likeness Score: -0.54 |
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):