| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2088247
Max Phase: Preclinical
Molecular Formula: C14H11N3O5S3
Molecular Weight: 397.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)Nn1c(Sc2ccccc2C(=O)O)nc2ccsc2c1=O
Standard InChI: InChI=1S/C14H11N3O5S3/c1-25(21,22)16-17-12(18)11-9(6-7-23-11)15-14(17)24-10-5-3-2-4-8(10)13(19)20/h2-7,16H,1H3,(H,19,20)
Standard InChI Key: KFXZAFLNXDZMCR-UHFFFAOYSA-N
Associated Targets(Human)
Cyclooxygenase-2 13999 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: 397.46 | Molecular Weight (Monoisotopic): 396.9861 | AlogP: 1.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 118.36 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.22 | CX Basic pKa: | CX LogP: 2.00 | CX LogD: -1.62 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: -1.81 |
References
| 1. Basile L, Alvarez S, Blanco A, Santagati A, Granata G, Di Pietro P, Guccione S, Muñoz-Fernández MÁ.. (2012) Sulfonilamidothiopyrimidone and thiopyrimidone derivatives as selective COX-2 inhibitors: synthesis, biological evaluation, and docking studies., 57 [PMID:23047231] [10.1016/j.ejmech.2012.09.005] |
Source
Source(1):