| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA79346
Max Phase: Preclinical
Molecular Formula: C9H14N6O3
Molecular Weight: 254.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(O)c2ncn(CC(N)C(O)CO)c2n1
Standard InChI: InChI=1S/C9H14N6O3/c10-4(5(17)2-16)1-15-3-12-6-7(15)13-9(11)14-8(6)18/h3-5,16-17H,1-2,10H2,(H3,11,13,14,18)
Standard InChI Key: IWURQOALOLTQBH-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: 254.25 | Molecular Weight (Monoisotopic): 254.1127 | AlogP: -2.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 156.33 | Molecular Species: BASE | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.61 | CX Basic pKa: 9.00 | CX LogP: -1.99 | CX LogD: -3.60 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.41 | Np Likeness Score: -0.15 |
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):