| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271773
Max Phase: Preclinical
Molecular Formula: C17H26N2O8S
Molecular Weight: 418.47
Associated Items:
Representations
Canonical SMILES: CC(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1ccc(C)cc1
Standard InChI: InChI=1S/C17H26N2O8S/c1-10-3-5-12(6-4-10)28(24,25)19-14-16(23)15(22)13(9-20)27-17(14)26-8-7-18-11(2)21/h3-6,13-17,19-20,22-23H,7-9H2,1-2H3,(H,18,21)/t13-,14-,15-,16-,17-/m1/s1
Standard InChI Key: PXYQAAWHSDBFCF-WRQOLXDDSA-N
Associated Targets(Human)
C-type lectin domain family 4 member K 19 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 418.47 | Molecular Weight (Monoisotopic): 418.1410 | AlogP: -1.77 | #Rotatable Bonds: 8 |
| Polar Surface Area: 154.42 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.37 | CX Basic pKa: | CX LogP: -1.43 | CX LogD: -1.43 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.31 | Np Likeness Score: 0.06 |
References
| 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
Source(1):