| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4797221
Max Phase: Preclinical
Molecular Formula: C34H36N5NaO10
Molecular Weight: 675.69
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(Cc3ccccc3)nn2)C[C@H](O)[C@H]1NC(=O)CO.[Na+]
Standard InChI: InChI=1S/C34H37N5O10.Na/c40-19-29(45)36-30-26(42)16-34(33(47)48,39-18-24(37-38-39)14-20-4-2-1-3-5-20)49-32(30)31(46)27(43)17-35-28(44)15-21-6-8-22(9-7-21)23-10-12-25(41)13-11-23;/h1-13,18,26-27,30-32,40-43,46H,14-17,19H2,(H,35,44)(H,36,45)(H,47,48);/q;+1/p-1/t26-,27+,30+,31+,32+,34+;/m0./s1
Standard InChI Key: QRPJRNVNSXIHIS-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: 675.69 | Molecular Weight (Monoisotopic): 675.2540 | AlogP: -0.31 | #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: 3.02 | CX Basic pKa: 0.20 | CX LogP: 1.01 | CX LogD: -2.46 |
| Aromatic Rings: 4 | Heavy Atoms: 49 | QED Weighted: 0.09 | Np Likeness Score: 0.18 |
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):