| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276974
Max Phase: Preclinical
Molecular Formula: C20H28N2O8
Molecular Weight: 424.45
Associated Items:
Representations
Canonical SMILES: C[C@@H]1O[C@@H](NC(=O)[C@H]2CCCC[C@H]2NC(=O)c2cc(O)cc(O)c2)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C20H28N2O8/c1-9-15(25)16(26)17(27)20(30-9)22-19(29)13-4-2-3-5-14(13)21-18(28)10-6-11(23)8-12(24)7-10/h6-9,13-17,20,23-27H,2-5H2,1H3,(H,21,28)(H,22,29)/t9-,13-,14+,15+,16+,17-,20+/m0/s1
Standard InChI Key: IXPHUTJDXVFANJ-HFEOQFHKSA-N
Associated Targets(Human)
C-type lectin domain family 4 member M 115 Activities
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: 424.45 | Molecular Weight (Monoisotopic): 424.1846 | AlogP: -0.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 168.58 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.56 | CX Basic pKa: | CX LogP: -0.33 | CX LogD: -0.36 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.33 | Np Likeness Score: 0.53 |
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):