| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4592879
Max Phase: Preclinical
Molecular Formula: C32H44N6O10
Molecular Weight: 672.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: [N-]=[N+]=NCCO[C@H]1C[C@H](C(=O)OCc2ccc(CN)cc2)[C@@H](C(=O)OCc2ccc(CN)cc2)C[C@@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C32H44N6O10/c33-13-18-1-5-20(6-2-18)16-45-30(42)22-11-24(44-10-9-37-38-36)25(47-32-29(41)28(40)27(39)26(15-35)48-32)12-23(22)31(43)46-17-21-7-3-19(14-34)4-8-21/h1-8,22-29,32,39-41H,9-17,33-35H2/t22-,23-,24-,25-,26+,27+,28-,29-,32-/m0/s1
Standard InChI Key: ORLOEBIRBHKJKJ-JYVQCWHTSA-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: 672.74 | Molecular Weight (Monoisotopic): 672.3119 | AlogP: 0.26 | #Rotatable Bonds: 15 |
| Polar Surface Area: 267.80 | Molecular Species: ZWITTERION | HBA: 14 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -10.22 | CX Basic pKa: 9.58 | CX LogP: -0.46 | CX LogD: -5.68 |
| Aromatic Rings: 2 | Heavy Atoms: 48 | QED Weighted: 0.05 | Np Likeness Score: 0.72 |
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):