| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4760637
Max Phase: Preclinical
Molecular Formula: C39H38N5NaO10
Molecular Weight: 737.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccc(-c2ccc(O)cc2)cc1)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@](C(=O)[O-])(n2cc(-c3ccc(-c4ccccc4)cc3)nn2)C[C@H](O)[C@H]1NC(=O)CO.[Na+]
Standard InChI: InChI=1S/C39H39N5O10.Na/c45-22-34(50)41-35-31(47)19-39(38(52)53,44-21-30(42-43-44)28-12-10-26(11-13-28)24-4-2-1-3-5-24)54-37(35)36(51)32(48)20-40-33(49)18-23-6-8-25(9-7-23)27-14-16-29(46)17-15-27;/h1-17,21,31-32,35-37,45-48,51H,18-20,22H2,(H,40,49)(H,41,50)(H,52,53);/q;+1/p-1/t31-,32+,35+,36+,37+,39+;/m0./s1
Standard InChI Key: KVDRTQVLAQBORG-PHEPOSLRSA-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: 737.77 | Molecular Weight (Monoisotopic): 737.2697 | AlogP: 1.43 | #Rotatable Bonds: 13 |
| Polar Surface Area: 236.59 | Molecular Species: ACID | HBA: 12 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.21 | CX Basic pKa: | CX LogP: 2.73 | CX LogD: -0.72 |
| Aromatic Rings: 5 | Heavy Atoms: 54 | QED Weighted: 0.09 | Np Likeness Score: 0.10 |
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):