| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3740763
Max Phase: Preclinical
Molecular Formula: C27H22F4N4O4
Molecular Weight: 542.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCN(C)C(=O)c1cn(-c2cccc(C(F)(F)F)c2)c2ccc([N+](=O)[O-])cc12)C(=O)c1ccccc1F
Standard InChI: InChI=1S/C27H22F4N4O4/c1-32(25(36)20-8-3-4-9-23(20)28)12-13-33(2)26(37)22-16-34(18-7-5-6-17(14-18)27(29,30)31)24-11-10-19(35(38)39)15-21(22)24/h3-11,14-16H,12-13H2,1-2H3
Standard InChI Key: JQMIUXQERSHFJW-UHFFFAOYSA-N
Associated Targets(Human)
TNF Tclin TNF-alpha (1897 Activities)
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: 542.49 | Molecular Weight (Monoisotopic): 542.1577 | AlogP: 5.54 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.31 | CX LogD: 5.31 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.17 | Np Likeness Score: -1.69 |
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] |
Source
Source(1):