| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA84475
Max Phase: Preclinical
Molecular Formula: C20H17N3O2
Molecular Weight: 331.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1[nH]cnc2c(Cc3cccc(OCc4ccccc4)c3)cnc1-2
Standard InChI: InChI=1S/C20H17N3O2/c24-20-19-18(22-13-23-20)16(11-21-19)9-15-7-4-8-17(10-15)25-12-14-5-2-1-3-6-14/h1-8,10-11,13,24H,9,12H2,(H,22,23)
Standard InChI Key: HSMGYZNTYQTUHY-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: 331.38 | Molecular Weight (Monoisotopic): 331.1321 | AlogP: 3.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.28 | CX Basic pKa: 0.73 | CX LogP: 3.84 | CX LogD: 3.79 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -0.37 |
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):