ID: ALA2272079
Chembl Id: CHEMBL2272079
PubChem CID: 443709
Max Phase: Preclinical
Molecular Formula: C6H13NO5
Molecular Weight: 179.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O
Standard InChI: InChI=1S/C6H13NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1
Standard InChI Key: BQCCAEOLPYCBAE-CBPJZXOFSA-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: Yes | 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: 179.17 | Molecular Weight (Monoisotopic): 179.0794 | AlogP: -3.25 | #Rotatable Bonds: 1 |
| Polar Surface Area: 116.17 | Molecular Species: BASE | HBA: 6 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.37 | CX Basic pKa: 8.51 | CX LogP: -3.04 | CX LogD: -4.18 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.29 | Np Likeness Score: 2.20 |
| 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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