ID: ALA2272084
Chembl Id: CHEMBL2272084
PubChem CID: 13066929
Max Phase: Preclinical
Molecular Formula: C8H17NO5
Molecular Weight: 207.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C8H17NO5/c1-2-9-5-7(12)6(11)4(3-10)14-8(5)13/h4-13H,2-3H2,1H3/t4-,5-,6-,7-,8?/m1/s1
Standard InChI Key: CBPKXFJDLCLUHE-RTRLPJTCSA-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: 207.23 | Molecular Weight (Monoisotopic): 207.1107 | AlogP: -2.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.72 | CX Basic pKa: 8.24 | CX LogP: -2.25 | CX LogD: -3.15 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.35 | Np Likeness Score: 2.16 |
| 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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