| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4739978
Max Phase: Preclinical
Molecular Formula: C34H35N2NaO11
Molecular Weight: 648.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#Cc1ccc(CO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc3ccc(-c4ccc(O)cc4)cc3)O2)cc1.[Na+]
Standard InChI: InChI=1S/C34H36N2O11.Na/c1-2-20-3-5-22(6-4-20)19-46-34(33(44)45)16-26(39)30(36-29(42)18-37)32(47-34)31(43)27(40)17-35-28(41)15-21-7-9-23(10-8-21)24-11-13-25(38)14-12-24;/h1,3-14,26-27,30-32,37-40,43H,15-19H2,(H,35,41)(H,36,42)(H,44,45);/q;+1/p-1/t26-,27+,30+,31+,32+,34+;/m0./s1
Standard InChI Key: LURFFRCRVLKSIR-RXHLSFCXSA-M
Associated Targets(Human)
CD22 125 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 648.67 | Molecular Weight (Monoisotopic): 648.2319 | AlogP: 0.05 | #Rotatable Bonds: 13 |
| Polar Surface Area: 215.11 | Molecular Species: ACID | HBA: 10 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.89 | CX Basic pKa: | CX LogP: 1.03 | CX LogD: -2.46 |
| Aromatic Rings: 3 | Heavy Atoms: 47 | QED Weighted: 0.12 | Np Likeness Score: 0.35 |
References
| 1. Abdu-Allah HHM,Wu SC,Lin CH,Tseng YY. (2020) Design, synthesis and molecular docking study of α-triazolylsialosides as non-hydrolyzable and potent CD22 ligands., 208 [PMID:32942185] [10.1016/j.ejmech.2020.112707] |
Source
Source(1):