ID: ALA2272083
Chembl Id: CHEMBL2272083
PubChem CID: 76330658
Max Phase: Preclinical
Molecular Formula: C18H30NO9+
Molecular Weight: 404.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[N+](C)(C)[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/C18H30NO9/c1-8-19(6,7)15-17(26-12(4)22)16(25-11(3)21)14(9-24-10(2)20)28-18(15)27-13(5)23/h14-18H,8-9H2,1-7H3/q+1/t14-,15-,16-,17-,18?/m1/s1
Standard InChI Key: PNLPDUZMWORPBC-XNIMBYMISA-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: 404.44 | Molecular Weight (Monoisotopic): 404.1915 | AlogP: 0.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 114.43 | Molecular Species: NEUTRAL | HBA: 9 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -4.26 | CX LogD: -4.26 |
| Aromatic Rings: ┄ | Heavy Atoms: 28 | QED Weighted: 0.33 | Np Likeness Score: 1.25 |
| 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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