| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4745373
Max Phase: Preclinical
Molecular Formula: C25H21N5O9S2
Molecular Weight: 599.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(c1cn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
Standard InChI: InChI=1S/C25H21N5O9S2/c31-25(26-11-13-27(14-12-26)40(36,37)20-7-3-5-18(15-20)29(32)33)23-17-28(24-10-2-1-9-22(23)24)41(38,39)21-8-4-6-19(16-21)30(34)35/h1-10,15-17H,11-14H2
Standard InChI Key: RPJBXXKOICXONK-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: 599.60 | Molecular Weight (Monoisotopic): 599.0781 | AlogP: 2.84 | #Rotatable Bonds: 7 |
| Polar Surface Area: 183.04 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.86 | CX LogD: 2.86 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.23 | Np Likeness Score: -1.46 |
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):