| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4783164
Max Phase: Preclinical
Molecular Formula: C34H42N5NaO11
Molecular Weight: 697.74
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(OCC3CCCCC3)nn2)C[C@H](O)[C@H]1NC(=O)CO.[Na+]
Standard InChI: InChI=1S/C34H43N5O11.Na/c40-18-28(45)36-30-25(42)15-34(33(47)48,39-17-29(37-38-39)49-19-21-4-2-1-3-5-21)50-32(30)31(46)26(43)16-35-27(44)14-20-6-8-22(9-7-20)23-10-12-24(41)13-11-23;/h6-13,17,21,25-26,30-32,40-43,46H,1-5,14-16,18-19H2,(H,35,44)(H,36,45)(H,47,48);/q;+1/p-1/t25-,26+,30+,31+,32+,34+;/m0./s1
Standard InChI Key: PLNSRQYWFDXALK-WSQSDIMESA-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: 697.74 | Molecular Weight (Monoisotopic): 697.2959 | AlogP: 0.05 | #Rotatable Bonds: 14 |
| Polar Surface Area: 245.82 | Molecular Species: ACID | HBA: 13 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.87 | CX Basic pKa: | CX LogP: 1.60 | CX LogD: -1.89 |
| Aromatic Rings: 3 | Heavy Atoms: 50 | QED Weighted: 0.11 | Np Likeness Score: 0.11 |
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):