ID: ALA2272082
Chembl Id: CHEMBL2272082
PubChem CID: 76308853
Max Phase: Preclinical
Molecular Formula: C16H25NO9
Molecular Weight: 375.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN[C@H]1C(OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Standard InChI: InChI=1S/C16H25NO9/c1-6-17-13-15(24-10(4)20)14(23-9(3)19)12(7-22-8(2)18)26-16(13)25-11(5)21/h12-17H,6-7H2,1-5H3/t12-,13-,14-,15-,16?/m1/s1
Standard InChI Key: ASSAMXNPWNNINR-XIHUBIEQSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 375.37 | Molecular Weight (Monoisotopic): 375.1529 | AlogP: -0.32 | #Rotatable Bonds: 7 |
| Polar Surface Area: 126.46 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.66 | CX LogP: -0.49 | CX LogD: -0.93 |
| Aromatic Rings: ┄ | Heavy Atoms: 26 | QED Weighted: 0.47 | Np Likeness Score: 1.38 |
| 1. Muhizi T, Coma V, Grelier S.. (2011) Synthesis of D-glucosamine quaternary ammonium derivatives and evaluation of their antifungal activity together with aminodeoxyglucose derivatives against two wood fungi Coriolus versicolor and Poria placenta: structure-activity relationships., 67 (3): [PMID:21308954] [10.1002/ps.2063] |
Source(1):
