| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3741437
Max Phase: Preclinical
Molecular Formula: C24H20F3N5O2
Molecular Weight: 467.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cn(-c2cccc(C(F)(F)F)c2)c2ccccc12)N1CCN(C(=O)n2ccnc2)CC1
Standard InChI: InChI=1S/C24H20F3N5O2/c25-24(26,27)17-4-3-5-18(14-17)32-15-20(19-6-1-2-7-21(19)32)22(33)29-10-12-30(13-11-29)23(34)31-9-8-28-16-31/h1-9,14-16H,10-13H2
Standard InChI Key: NOCVZKSCARKBJD-UHFFFAOYSA-N
Associated Targets(Human)
TNF-alpha 1897 Activities
Tumor necrosis factor ligand superfamily member 11 138 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 467.45 | Molecular Weight (Monoisotopic): 467.1569 | AlogP: 4.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.37 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.55 | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.44 | Np Likeness Score: -1.45 |
References
| 1. Papaneophytou C, Alexiou P, Papakyriakou A, Ntougkos E, Tsiliouka K, Maranti A, Liepouri F, Strongilos A, Mettou A, Couladouros E, Eliopoulos E, Douni E, Kollias G, Kontopidis G. (2015) Synthesis and biological evaluation of potential small moleculeinhibitors of tumor necrosis factor, 6 (6): [10.1039/C5MD00023H] |
| 2. 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):