| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279021
Max Phase: Preclinical
Molecular Formula: C32H44N6O10
Molecular Weight: 672.74
Associated Items:
Representations
Canonical SMILES: [N-]=[N+]=NCCO[C@H]1C[C@H](C(=O)NCc2ccc(CO)cc2)[C@@H](C(=O)NCc2ccc(CO)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/c33-13-26-27(41)28(42)29(43)32(48-26)47-25-12-23(31(45)36-15-19-3-7-21(17-40)8-4-19)22(11-24(25)46-10-9-37-38-34)30(44)35-14-18-1-5-20(16-39)6-2-18/h1-8,22-29,32,39-43H,9-17,33H2,(H,35,44)(H,36,45)/t22-,23-,24-,25-,26+,27+,28-,29-,32-/m0/s1
Standard InChI Key: XNKBELKRIPWGHL-JYVQCWHTSA-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: 672.74 | Molecular Weight (Monoisotopic): 672.3119 | AlogP: -0.52 | #Rotatable Bonds: 15 |
| Polar Surface Area: 261.82 | Molecular Species: ZWITTERION | HBA: 12 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -10.21 | CX Basic pKa: 8.80 | CX LogP: -1.71 | CX LogD: -3.22 |
| Aromatic Rings: 2 | Heavy Atoms: 48 | QED Weighted: 0.05 | Np Likeness Score: 0.61 |
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):