ID: ALA455563
Chembl Id: CHEMBL455563
PubChem CID: 44576538
Max Phase: Preclinical
Molecular Formula: C6H11NO5
Molecular Weight: 177.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C6H11NO5/c7-6(11)5-4(10)3(9)2(1-8)12-5/h2-5,8-10H,1H2,(H2,7,11)/t2-,3+,4+,5-/m1/s1
Standard InChI Key: LUOWZDBIUCNQSS-MGCNEYSASA-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: 177.16 | Molecular Weight (Monoisotopic): 177.0637 | AlogP: -3.05 | #Rotatable Bonds: 2 |
| Polar Surface Area: 113.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.67 | CX Basic pKa: ┄ | CX LogP: -3.05 | CX LogD: -3.05 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.36 | Np Likeness Score: 1.94 |
| 1. Goeminne A, McNaughton M, Bal G, Surpateanu G, Van Der Veken P, De Prol S, Versées W, Steyaert J, Haemers A, Augustyns K.. (2008) Synthesis and biochemical evaluation of guanidino-alkyl-ribitol derivatives as nucleoside hydrolase inhibitors., 43 (2): [PMID:17582660] [10.1016/j.ejmech.2007.03.027] |
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