| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268319
Max Phase: Preclinical
Molecular Formula: C25H20F3N3O6S
Molecular Weight: 547.51
Associated Items:
Representations
Canonical SMILES: CC(C)OC(=O)c1ccc(-c2ccc(/C=C3\C(=O)N(c4ccc(S(N)(=O)=O)cc4)N=C3C(F)(F)F)o2)cc1
Standard InChI: InChI=1S/C25H20F3N3O6S/c1-14(2)36-24(33)16-5-3-15(4-6-16)21-12-9-18(37-21)13-20-22(25(26,27)28)30-31(23(20)32)17-7-10-19(11-8-17)38(29,34)35/h3-14H,1-2H3,(H2,29,34,35)/b20-13-
Standard InChI Key: ULEYIVLSSUOOQP-MOSHPQCFSA-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: 547.51 | Molecular Weight (Monoisotopic): 547.1025 | AlogP: 4.51 | #Rotatable Bonds: 6 |
| Polar Surface Area: 132.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.05 | CX Basic pKa: | CX LogP: 4.72 | CX LogD: 4.72 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.36 | Np Likeness Score: -1.38 |
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] |
| 2. Sethi A, Sanam S, Alvala M.. (2021) Non-carbohydrate strategies to inhibit lectin proteins with special emphasis on galectins., 222 [PMID:34146913] [10.1016/j.ejmech.2021.113561] |
Source
Source(1):