| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2272086
Max Phase: Preclinical
Molecular Formula: C20H31NO9
Molecular Weight: 429.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](NC2CCCCC2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Standard InChI: InChI=1S/C20H31NO9/c1-11(22)26-10-16-18(27-12(2)23)19(28-13(3)24)17(20(30-16)29-14(4)25)21-15-8-6-5-7-9-15/h15-21H,5-10H2,1-4H3/t16-,17-,18-,19-,20?/m1/s1
Standard InChI Key: IACNHQLYSARMKX-MGXUXCEGSA-N
Associated Targets(non-human)
Poria 18 Activities
Trametes versicolor 86 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 429.47 | Molecular Weight (Monoisotopic): 429.1999 | AlogP: 0.99 | #Rotatable Bonds: 7 |
| Polar Surface Area: 126.46 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.06 | CX LogP: 0.96 | CX LogD: 0.21 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: 1.04 |
References
| 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
Source(1):