ID: ALA2272085
Chembl Id: CHEMBL2272085
PubChem CID: 76326986
Max Phase: Preclinical
Molecular Formula: C10H23NO9S
Molecular Weight: 236.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[N+](C)(C)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.O=S(=O)([O-])O
Standard InChI: InChI=1S/C10H22NO5.H2O4S/c1-4-11(2,3)7-9(14)8(13)6(5-12)16-10(7)15;1-5(2,3)4/h6-10,12-15H,4-5H2,1-3H3;(H2,1,2,3,4)/q+1;/p-1/t6-,7-,8-,9-,10?;/m1./s1
Standard InChI Key: XGRVNXNOXPPHMB-KZCZASCLSA-M
| 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 |
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| Molecular Weight: 236.29 | Molecular Weight (Monoisotopic): 236.1492 | AlogP: -2.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.40 | CX Basic pKa: ┄ | CX LogP: -6.03 | CX LogD: -6.02 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.42 | Np Likeness Score: 1.50 |
| 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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