| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA346212
Max Phase: Preclinical
Molecular Formula: C13H9ClN2OS
Molecular Weight: 276.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCN1C(=O)c2cc3cc(Cl)ccc3n2C1=S
Standard InChI: InChI=1S/C13H9ClN2OS/c1-2-5-15-12(17)11-7-8-6-9(14)3-4-10(8)16(11)13(15)18/h2-4,6-7H,1,5H2
Standard InChI Key: NTGAUBPFKPWHRM-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: 276.75 | Molecular Weight (Monoisotopic): 276.0124 | AlogP: 3.07 | #Rotatable Bonds: 2 |
| Polar Surface Area: 25.24 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.62 | Np Likeness Score: -1.38 |
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):