| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4289617
Max Phase: Preclinical
Molecular Formula: C27H30N6O4S
Molecular Weight: 534.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(CCCC2Nc3ccc(C(=O)N4CCN(c5ccncc5)CC4)cc3NC2=O)cc1
Standard InChI: InChI=1S/C27H30N6O4S/c28-38(36,37)22-7-4-19(5-8-22)2-1-3-24-26(34)31-25-18-20(6-9-23(25)30-24)27(35)33-16-14-32(15-17-33)21-10-12-29-13-11-21/h4-13,18,24,30H,1-3,14-17H2,(H,31,34)(H2,28,36,37)
Standard InChI Key: DEEPDCSUWZPGPP-UHFFFAOYSA-N
Associated Targets(Human)
CD209 antigen 101 Activities
C-type lectin domain family 4 member M 115 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 534.64 | Molecular Weight (Monoisotopic): 534.2049 | AlogP: 2.45 | #Rotatable Bonds: 7 |
| Polar Surface Area: 137.73 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.44 | CX Basic pKa: 8.69 | CX LogP: 1.79 | CX LogD: 1.09 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.42 | Np Likeness Score: -1.19 |
References
| 1. Kiessling LL.. (2018) Chemistry-driven glycoscience., 26 (19): [PMID:30297120] [10.1016/j.bmc.2018.09.024] |
| 2. Jiang X, Wu K, Bai R, Zhang P, Zhang Y.. (2022) Functionalized quinoxalinones as privileged structures with broad-ranging pharmacological activities., 229 [PMID:34998058] [10.1016/j.ejmech.2021.114085] |
| 3. 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] |
| 4. 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):