| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4104803
Max Phase: Preclinical
Molecular Formula: C20H26N3NaO10
Molecular Weight: 469.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)C(=O)Nc2ccccc2)O1.[Na+]
Standard InChI: InChI=1S/C20H27N3O10.Na/c1-10(24)22-14-12(25)8-20(32-2,19(30)31)33-16(14)15(27)13(26)9-21-17(28)18(29)23-11-6-4-3-5-7-11;/h3-7,12-16,25-27H,8-9H2,1-2H3,(H,21,28)(H,22,24)(H,23,29)(H,30,31);/q;+1/p-1/t12-,13+,14+,15+,16+,20?;/m0./s1
Standard InChI Key: UHMCAKXMNBRBCD-XUZJOQDSSA-M
Associated Targets(Human)
Sialic acid-binding Ig-like lectin 7 83 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 469.45 | Molecular Weight (Monoisotopic): 469.1696 | AlogP: -2.46 | #Rotatable Bonds: 8 |
| Polar Surface Area: 203.75 | Molecular Species: ACID | HBA: 9 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.03 | CX Basic pKa: | CX LogP: -1.81 | CX LogD: -5.29 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.20 | Np Likeness Score: 0.19 |
References
| 1. Prescher H, Frank M, Gütgemann S, Kuhfeldt E, Schweizer A, Nitschke L, Watzl C, Brossmer R.. (2017) Design, Synthesis, and Biological Evaluation of Small, High-Affinity Siglec-7 Ligands: Toward Novel Inhibitors of Cancer Immune Evasion., 60 (3): [PMID:28103033] [10.1021/acs.jmedchem.6b01111] |
Source
Source(1):