ID: ALA5272018
Chembl Id: CHEMBL5272018
Max Phase: Preclinical
Molecular Formula: C11H17NO9S
Molecular Weight: 339.32
Associated Items:
Canonical SMILES: C#CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(=O)CS(=O)(=O)O
Standard InChI: InChI=1S/C11H17NO9S/c1-2-3-20-11-8(12-7(14)5-22(17,18)19)10(16)9(15)6(4-13)21-11/h1,6,8-11,13,15-16H,3-5H2,(H,12,14)(H,17,18,19)/t6-,8+,9-,10-,11+/m1/s1
Standard InChI Key: WIHJVWAQBNLCAQ-OFPNECHXSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 339.32 | Molecular Weight (Monoisotopic): 339.0624 | AlogP: -3.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 162.62 | Molecular Species: ACID | HBA: 8 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -1.27 | CX Basic pKa: ┄ | CX LogP: -4.41 | CX LogD: -5.53 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.24 | Np Likeness Score: 0.73 |
| 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):
