| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA356815
Max Phase: Preclinical
Molecular Formula: C28H17F3N2O3S
Molecular Weight: 518.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(=Cc2ccc(-c3ccccc3C(F)(F)F)o2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1
Standard InChI: InChI=1S/C28H17F3N2O3S/c29-28(30,31)23-14-8-7-13-21(23)24-16-15-20(36-24)17-22-25(34)32(18-9-3-1-4-10-18)27(37)33(26(22)35)19-11-5-2-6-12-19/h1-17H
Standard InChI Key: UFXYRSPYQFQWFE-UHFFFAOYSA-N
Associated Targets(Human)
Tumor necrosis factor receptor R1 157 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: 518.52 | Molecular Weight (Monoisotopic): 518.0912 | AlogP: 6.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.94 | CX LogD: 6.94 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.17 | Np Likeness Score: -1.09 |
References
| 1. Voss ME, Carter PH, Tebben AJ, Scherle PA, Brown GD, Thompson LA, Xu M, Lo YC, Yang G, Liu RQ, Strzemienski P, Everlof JG, Trzaskos JM, Decicco CP.. (2003) Both 5-arylidene-2-thioxodihydropyrimidine-4,6(1H,5H)-diones and 3-thioxo-2,3-dihydro-1H-imidazo[1,5-a]indol-1-ones are light-dependent tumor necrosis factor-alpha antagonists., 13 (3): [PMID:12565966] [10.1016/s0960-894x(02)00941-1] |
Source
Source(1):