| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283713
Max Phase: Preclinical
Molecular Formula: C35H47ClN6O10
Molecular Weight: 747.25
Associated Items:
Representations
Canonical SMILES: NCc1cn([C@@H]2[C@@H](O[C@H]3C[C@H](C(=O)NCc4ccc(CO)cc4)[C@@H](C(=O)NCc4ccc(CO)cc4)C[C@@H]3OCCCl)O[C@H](CO)[C@@H](O)[C@@H]2O)nn1
Standard InChI: InChI=1S/C35H47ClN6O10/c36-9-10-50-27-11-25(33(48)38-14-20-1-5-22(17-43)6-2-20)26(34(49)39-15-21-3-7-23(18-44)8-4-21)12-28(27)51-35-30(42-16-24(13-37)40-41-42)32(47)31(46)29(19-45)52-35/h1-8,16,25-32,35,43-47H,9-15,17-19,37H2,(H,38,48)(H,39,49)/t25-,26-,27-,28-,29+,30-,31+,32+,35-/m0/s1
Standard InChI Key: BYGZQFCUFRSCML-RWSQSUCKSA-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: 747.25 | Molecular Weight (Monoisotopic): 746.3042 | AlogP: -0.63 | #Rotatable Bonds: 16 |
| Polar Surface Area: 243.77 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.82 | CX Basic pKa: 7.99 | CX LogP: -1.32 | CX LogD: -2.01 |
| Aromatic Rings: 3 | Heavy Atoms: 52 | QED Weighted: 0.09 | Np Likeness Score: 0.15 |
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):