| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4527678
Max Phase: Preclinical
Molecular Formula: C18H30N4O10
Molecular Weight: 462.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H]1C[C@H](OCCN=[N+]=[N-])[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@@H]2O)C[C@@H]1C(=O)OC
Standard InChI: InChI=1S/C18H30N4O10/c1-28-16(26)8-5-10(30-4-3-21-22-20)11(6-9(8)17(27)29-2)31-18-15(25)14(24)13(23)12(7-19)32-18/h8-15,18,23-25H,3-7,19H2,1-2H3/t8-,9-,10-,11-,12+,13+,14-,15-,18-/m0/s1
Standard InChI Key: FXXRFMDOYRBMNI-JRFCXQANSA-N
Associated Targets(Human)
CD209 antigen 101 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: 462.46 | Molecular Weight (Monoisotopic): 462.1962 | AlogP: -1.79 | #Rotatable Bonds: 9 |
| Polar Surface Area: 215.76 | Molecular Species: ZWITTERION | HBA: 12 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -10.22 | CX Basic pKa: 8.80 | CX LogP: -2.16 | CX LogD: -3.68 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.10 | Np Likeness Score: 1.26 |
References
| 1. Valverde P, Ardá A, Reichardt NC, Jiménez-Barbero J, Gimeno A.. (2019) Glycans in drug discovery., 10 (10): [PMID:31814952] [10.1039/C9MD00292H] |
Source
Source(1):