| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1791410
Max Phase: Preclinical
Molecular Formula: C11H14N4O5
Molecular Weight: 282.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(O)[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C11H14N4O5/c1-4(16)8-6(17)7(18)11(20-8)15-3-14-5-9(15)12-2-13-10(5)19/h2-4,6-8,11,16-18H,1H3,(H,12,13,19)/t4?,6-,7+,8+,11+/m0/s1
Standard InChI Key: GNEUXCLUOVTONK-ONBHVAQOSA-N
Associated Targets(non-human)
Purine nucleoside phosphorylase 323 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: 282.26 | Molecular Weight (Monoisotopic): 282.0964 | AlogP: -1.47 | #Rotatable Bonds: 2 |
| Polar Surface Area: 133.75 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.61 | CX Basic pKa: 0.66 | CX LogP: -1.15 | CX LogD: -1.15 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.52 | Np Likeness Score: 1.09 |
References
| 1. Nelson V, El Khadem HS.. (1983) Synthesis and antitumor activity of 7- and 9-(6'-deoxy-alpha-L-talofuranosyl) hypoxanthine and 9-(6'-deoxy-alpha-L-talofuranosyl)-6-thiopurine., 26 (10): [PMID:6684690] [10.1021/jm00364a032] |
Source
Source(1):