| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5184174
Max Phase: Preclinical
Molecular Formula: C36H42N3NaO10S
Molecular Weight: 709.82
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O[C@@](OCCCSCCNC(=O)c2ccccc2)(C(=O)[O-])C[C@@H]1O.[Na+]
Standard InChI: InChI=1S/C36H43N3O10S.Na/c1-23(40)39-30-28(41)21-36(35(46)47,48-18-8-19-50-20-17-37-33(44)26-11-6-3-7-12-26)49-32(30)31(43)29(42)22-38-34(45)27-15-13-25(14-16-27)24-9-4-2-5-10-24;/h2-7,9-16,28-32,41-43H,8,17-22H2,1H3,(H,37,44)(H,38,45)(H,39,40)(H,46,47);/q;+1/p-1/t28-,29+,30+,31+,32+,36+;/m0./s1
Standard InChI Key: HLSQZUAGPUAUFN-BZFYTOTASA-M
Associated Targets(Human)
CD22 125 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: 709.82 | Molecular Weight (Monoisotopic): 709.2669 | AlogP: 1.81 | #Rotatable Bonds: 17 |
| Polar Surface Area: 203.75 | Molecular Species: ACID | HBA: 10 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.13 | CX Basic pKa: | CX LogP: 1.92 | CX LogD: -1.54 |
| Aromatic Rings: 3 | Heavy Atoms: 50 | QED Weighted: 0.10 | Np Likeness Score: 0.07 |
References
| 1. Prescher H, Schweizer A, Frank M, Kuhfeldt E, Ring J, Nitschke L.. (2022) Targeting Human CD22/Siglec-2 with Dimeric Sialosides as Novel Oligosaccharide Mimetics., 65 (15.0): [PMID:35881556] [10.1021/acs.jmedchem.2c00765] |
Source
Source(1):