| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274423
Max Phase: Preclinical
Molecular Formula: C22H36N2O10
Molecular Weight: 488.53
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H]1C[C@H](O)[C@H](O)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C(=O)N[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C22H36N2O10/c1-9-16(27)17(28)18(29)21(34-9)24-19(30)10-5-3-4-6-13(10)23-20(31)11-7-14(25)15(26)8-12(11)22(32)33-2/h9-18,21,25-29H,3-8H2,1-2H3,(H,23,31)(H,24,30)/t9-,10-,11-,12-,13+,14+,15-,16+,17+,18-,21+/m0/s1
Standard InChI Key: QLTCKBWZMPOMBQ-METYLVLHSA-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: 488.53 | Molecular Weight (Monoisotopic): 488.2370 | AlogP: -2.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 194.88 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.47 | CX Basic pKa: | CX LogP: -2.56 | CX LogD: -2.56 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.20 | Np Likeness Score: 0.75 |
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):