| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA83056
Max Phase: Preclinical
Molecular Formula: C20H18N4O2
Molecular Weight: 346.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(O)c2[nH]cc(Cc3cccc(OCc4ccccc4)c3)c2n1
Standard InChI: InChI=1S/C20H18N4O2/c21-20-23-17-15(11-22-18(17)19(25)24-20)9-14-7-4-8-16(10-14)26-12-13-5-2-1-3-6-13/h1-8,10-11,22H,9,12H2,(H3,21,23,24,25)
Standard InChI Key: VHZPIMFKLUZYKJ-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: 346.39 | Molecular Weight (Monoisotopic): 346.1430 | AlogP: 3.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.00 | CX Basic pKa: 1.85 | CX LogP: 4.33 | CX LogD: 4.33 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -0.32 |
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):