ID: ALA2272087
Chembl Id: CHEMBL2272087
PubChem CID: 76326989
Max Phase: Preclinical
Molecular Formula: C22H36NO9+
Molecular Weight: 458.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)OC[C@H]1OC(OC(C)=O)[C@H]([N+](C)(C)C2CCCCC2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Standard InChI: InChI=1S/C22H36NO9/c1-13(24)28-12-18-20(29-14(2)25)21(30-15(3)26)19(22(32-18)31-16(4)27)23(5,6)17-10-8-7-9-11-17/h17-22H,7-12H2,1-6H3/q+1/t18-,19-,20-,21-,22?/m1/s1
Standard InChI Key: FMMBXNBGMXYFKT-HDKZTWHISA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 458.53 | Molecular Weight (Monoisotopic): 458.2385 | AlogP: 1.48 | #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: -2.82 | CX LogD: -2.82 |
| Aromatic Rings: ┄ | Heavy Atoms: 32 | QED Weighted: 0.32 | Np Likeness Score: 1.08 |
| 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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