| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4788433
Max Phase: Preclinical
Molecular Formula: C33H34N5NaO10
Molecular Weight: 661.67
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(-c3ccccc3)nn2)C[C@H](O)[C@H]1NC(=O)CO.[Na+]
Standard InChI: InChI=1S/C33H35N5O10.Na/c39-18-28(44)35-29-25(41)15-33(32(46)47,38-17-24(36-37-38)22-4-2-1-3-5-22)48-31(29)30(45)26(42)16-34-27(43)14-19-6-8-20(9-7-19)21-10-12-23(40)13-11-21;/h1-13,17,25-26,29-31,39-42,45H,14-16,18H2,(H,34,43)(H,35,44)(H,46,47);/q;+1/p-1/t25-,26+,29+,30+,31+,33+;/m0./s1
Standard InChI Key: XHHNDAZPTUFPPE-UIMVIWKFSA-M
Associated Targets(Human)
CD22 125 Activities
Myelin-associated glycoprotein 89 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 661.67 | Molecular Weight (Monoisotopic): 661.2384 | AlogP: -0.24 | #Rotatable Bonds: 12 |
| 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: 3.14 | CX Basic pKa: | CX LogP: 1.08 | CX LogD: -2.38 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.10 | 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):