ID: ALA2110916
Chembl Id: CHEMBL2110916
Max Phase: Preclinical
Molecular Formula: C6H13NO8S
Molecular Weight: 259.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/t2-,3-,4-,5-,6?/m1/s1
Standard InChI Key: PRDZVHCOEWJPOB-IVMDWMLBSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 259.24 | Molecular Weight (Monoisotopic): 259.0362 | AlogP: -3.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 156.55 | Molecular Species: ACID | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -1.30 | CX Basic pKa: ┄ | CX LogP: -4.90 | CX LogD: -6.00 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.28 | Np Likeness Score: 1.67 |
| 1. Cramer J.. (2021) Medicinal chemistry of the myeloid C-type lectin receptors Mincle, Langerin, and DC-SIGN., 12 (12.0): [PMID:35024612] [10.1039/D1MD00238D] |
Source(1):
