| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA150870
Max Phase: Preclinical
Molecular Formula: C14H12N2O2S
Molecular Weight: 272.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCN1C(=O)c2cc3ccc(OC)cc3n2C1=S
Standard InChI: InChI=1S/C14H12N2O2S/c1-3-6-15-13(17)12-7-9-4-5-10(18-2)8-11(9)16(12)14(15)19/h3-5,7-8H,1,6H2,2H3
Standard InChI Key: XRGNLQVAIPKMES-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: 272.33 | Molecular Weight (Monoisotopic): 272.0619 | AlogP: 2.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 34.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.53 | CX LogD: 2.53 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.64 | Np Likeness Score: -0.77 |
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):