| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA81348
Max Phase: Preclinical
Molecular Formula: C11H9N3OS
Molecular Weight: 231.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1[nH]cnc2c(Cc3ccsc3)cnc1-2
Standard InChI: InChI=1S/C11H9N3OS/c15-11-10-9(13-6-14-11)8(4-12-10)3-7-1-2-16-5-7/h1-2,4-6,15H,3H2,(H,13,14)
Standard InChI Key: TXPRDQORYHYBCD-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: 231.28 | Molecular Weight (Monoisotopic): 231.0466 | AlogP: 2.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.28 | CX Basic pKa: 0.73 | CX LogP: 2.06 | CX LogD: 2.01 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.71 | Np Likeness Score: -1.13 |
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):