| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290974
Max Phase: Preclinical
Molecular Formula: C18H31NO11
Molecular Weight: 437.44
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H]1C[C@H](OCCN)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C[C@@H]1C(=O)OC
Standard InChI: InChI=1S/C18H31NO11/c1-26-16(24)8-5-10(28-4-3-19)11(6-9(8)17(25)27-2)29-18-15(23)14(22)13(21)12(7-20)30-18/h8-15,18,20-23H,3-7,19H2,1-2H3/t8-,9-,10-,11-,12+,13+,14-,15-,18-/m0/s1
Standard InChI Key: KSUVSURJFDVHIZ-JRFCXQANSA-N
Associated Targets(non-human)
Ebolavirus 617 Activities
Human immunodeficiency virus 1 70413 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: | 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: 437.44 | Molecular Weight (Monoisotopic): 437.1897 | AlogP: -3.11 | #Rotatable Bonds: 8 |
| Polar Surface Area: 187.23 | Molecular Species: BASE | HBA: 12 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.21 | CX Basic pKa: 9.44 | CX LogP: -2.98 | CX LogD: -4.99 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.24 | Np Likeness Score: 1.55 |
References
| 1. Cramer J.. (2021) Medicinal chemistry of the myeloid C-type lectin receptors Mincle, Langerin, and DC-SIGN., 12 (12.0): [PMID:35024612] [10.1039/D1MD00238D] |
Source
Source(1):