| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2088249
Max Phase: Preclinical
Molecular Formula: C18H11N3O2S2
Molecular Weight: 365.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1Nn2c(nc3c(sc4ccccc43)c2=O)SC1c1ccccc1
Standard InChI: InChI=1S/C18H11N3O2S2/c22-16-14(10-6-2-1-3-7-10)25-18-19-13-11-8-4-5-9-12(11)24-15(13)17(23)21(18)20-16/h1-9,14H,(H,20,22)
Standard InChI Key: PRAQTDPBTGRPNB-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: 365.44 | Molecular Weight (Monoisotopic): 365.0293 | AlogP: 3.53 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.99 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.85 | CX Basic pKa: 0.66 | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.52 | Np Likeness Score: -1.07 |
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):