| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA82233
Max Phase: Preclinical
Molecular Formula: C9H11N7O3
Molecular Weight: 265.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [N-]=[N+]=NC(Cn1cnc2c(O)ncnc21)C(O)CO
Standard InChI: InChI=1S/C9H11N7O3/c10-15-14-5(6(18)2-17)1-16-4-13-7-8(16)11-3-12-9(7)19/h3-6,17-18H,1-2H2,(H,11,12,19)
Standard InChI Key: PKMLXOSXNUSLAQ-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: 265.23 | Molecular Weight (Monoisotopic): 265.0923 | AlogP: -0.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 153.05 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.68 | CX Basic pKa: 0.49 | CX LogP: -0.91 | CX LogD: -1.03 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.38 | Np Likeness Score: -0.03 |
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):