| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2088248
Max Phase: Preclinical
Molecular Formula: C18H11N3OS2
Molecular Weight: 349.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c2sc3ccccc3c2nc2n1N=C(c1ccccc1)CS2
Standard InChI: InChI=1S/C18H11N3OS2/c22-17-16-15(12-8-4-5-9-14(12)24-16)19-18-21(17)20-13(10-23-18)11-6-2-1-3-7-11/h1-9H,10H2
Standard InChI Key: YWTLMWHKFCHPIJ-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: 349.44 | Molecular Weight (Monoisotopic): 349.0344 | AlogP: 3.97 | #Rotatable Bonds: 1 |
| Polar Surface Area: 47.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.49 | Np Likeness Score: -1.59 |
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):