ID: ALA2268521
Chembl Id: CHEMBL2268521
PubChem CID: 76330657
Max Phase: Preclinical
Molecular Formula: C16H25NO9
Molecular Weight: 375.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](N(C)C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Standard InChI: InChI=1S/C16H25NO9/c1-8(18)22-7-12-14(23-9(2)19)15(24-10(3)20)13(17(5)6)16(26-12)25-11(4)21/h12-16H,7H2,1-6H3/t12-,13-,14-,15-,16?/m1/s1
Standard InChI Key: XNVREYOKHFADTF-XIHUBIEQSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: -0.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 117.67 | Molecular Species: NEUTRAL | HBA: 10 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.71 | CX LogP: -0.46 | CX LogD: -0.54 |
| Aromatic Rings: ┄ | Heavy Atoms: 26 | QED Weighted: 0.45 | Np Likeness Score: 1.39 |
| 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] |
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