| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4281622
Max Phase: Preclinical
Molecular Formula: C24H43N3O16
Molecular Weight: 629.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [N-]=[N+]=NCCCCCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
Standard InChI: InChI=1S/C24H43N3O16/c25-27-26-5-3-1-2-4-6-38-23-20(37)21(43-24-19(36)17(34)14(31)11(8-29)41-24)15(32)12(42-23)9-39-22-18(35)16(33)13(30)10(7-28)40-22/h10-24,28-37H,1-9H2/t10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24-/m1/s1
Standard InChI Key: BHJUBMMXDIECAM-PJYNJDROSA-N
Associated Targets(Human)
CD209 antigen 101 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: 629.61 | Molecular Weight (Monoisotopic): 629.2643 | AlogP: -4.68 | #Rotatable Bonds: 15 |
| Polar Surface Area: 306.44 | Molecular Species: ACID | HBA: 17 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -10.20 | CX Basic pKa: | CX LogP: -4.23 | CX LogD: -4.35 |
| Aromatic Rings: 0 | Heavy Atoms: 43 | QED Weighted: 0.04 | Np Likeness Score: 1.40 |
References
| 1. Ng S, Bennett NJ, Schulze J, Gao N, Rademacher C, Derda R.. (2018) Genetically-encoded fragment-based discovery of glycopeptide ligands for DC-SIGN., 26 (19): [PMID:30344001] [10.1016/j.bmc.2018.08.036] |
Source
Source(1):