ID: ALA395797
Chembl Id: CHEMBL395797
PubChem CID: 44425901
Max Phase: Preclinical
Molecular Formula: C13H23N3O4
Molecular Weight: 285.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1nnn(CC[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1CC
Standard InChI: InChI=1S/C13H23N3O4/c1-3-8-9(4-2)16(15-14-8)6-5-10-12(18)13(19)11(7-17)20-10/h10-13,17-19H,3-7H2,1-2H3/t10-,11+,12-,13+/m0/s1
Standard InChI Key: FXQCJXAAIBCLTL-QNWHQSFQSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 285.34 | Molecular Weight (Monoisotopic): 285.1689 | AlogP: -0.73 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.80 | CX Basic pKa: 0.80 | CX LogP: -0.42 | CX LogD: -0.42 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.64 | Np Likeness Score: 0.09 |
| 1. Goeminne A, McNaughton M, Bal G, Surpateanu G, Van der Veken P, De Prol S, Versées W, Steyaert J, Apers S, Haemers A, Augustyns K.. (2007) 1,2,3-Triazolylalkylribitol derivatives as nucleoside hydrolase inhibitors., 17 (9): [PMID:17317181] [10.1016/j.bmcl.2007.02.017] |
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