| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA315570
Max Phase: Preclinical
Molecular Formula: C15H11ClN4O
Molecular Weight: 298.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCC(c1cccc(Cl)c1)c1cnc2c(O)[nH]cnc1-2
Standard InChI: InChI=1S/C15H11ClN4O/c16-10-3-1-2-9(6-10)11(4-5-17)12-7-18-14-13(12)19-8-20-15(14)21/h1-3,6-8,11,21H,4H2,(H,19,20)
Standard InChI Key: FPUICUCFDVNPGR-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: 298.73 | Molecular Weight (Monoisotopic): 298.0621 | AlogP: 3.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.59 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.22 | CX Basic pKa: 0.53 | CX LogP: 2.35 | CX LogD: 2.29 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -0.84 |
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):