| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA84493
Max Phase: Preclinical
Molecular Formula: C12H11N5O
Molecular Weight: 241.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2c(O)ncnc2n1Cc1ccccc1
Standard InChI: InChI=1S/C12H11N5O/c13-12-16-9-10(14-7-15-11(9)18)17(12)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,13,16)(H,14,15,18)
Standard InChI Key: UKSFYWIMCRRBDH-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: 241.25 | Molecular Weight (Monoisotopic): 241.0964 | AlogP: 1.16 | #Rotatable Bonds: 2 |
| Polar Surface Area: 89.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.67 | CX Basic pKa: 1.37 | CX LogP: 1.80 | CX LogD: 1.80 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.70 | Np Likeness Score: -0.79 |
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):