| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4752672
Max Phase: Preclinical
Molecular Formula: C26H21N5O7S2
Molecular Weight: 579.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cn(S(=O)(=O)c4cccc([N+](=O)[O-])c4)c4ccccc34)CC2)cc1
Standard InChI: InChI=1S/C26H21N5O7S2/c27-17-19-8-10-21(11-9-19)39(35,36)29-14-12-28(13-15-29)26(32)24-18-30(25-7-2-1-6-23(24)25)40(37,38)22-5-3-4-20(16-22)31(33)34/h1-11,16,18H,12-15H2
Standard InChI Key: ZOBJDDHZFZMBFX-UHFFFAOYSA-N
Associated Targets(Human)
Tumor necrosis factor ligand superfamily member 11 138 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 579.62 | Molecular Weight (Monoisotopic): 579.0882 | AlogP: 2.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 163.69 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.78 | CX LogD: 2.78 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.25 | Np Likeness Score: -1.89 |
References
| 1. Rinotas V,Papakyriakou A,Violitzi F,Papaneophytou C,Ouzouni MD,Alexiou P,Strongilos A,Couladouros E,Kontopidis G,Eliopoulos E,Douni E. (2020) Discovery of Small-Molecule Inhibitors of Receptor Activator of Nuclear Factor-κB Ligand with a Superior Therapeutic Index., 63 (20.0): [PMID:32955874] [10.1021/acs.jmedchem.0c01316] |
Source
Source(1):