| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288258
Max Phase: Preclinical
Molecular Formula: C15H11F3N4O2S
Molecular Weight: 368.34
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)cc1
Standard InChI: InChI=1S/C15H11F3N4O2S/c16-15(17,18)11-3-1-10(2-4-11)14-9-22(21-20-14)12-5-7-13(8-6-12)25(19,23)24/h1-9H,(H2,19,23,24)
Standard InChI Key: HPCLZNLLDIYMGH-UHFFFAOYSA-N
Associated Targets(Human)
PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
PTGS2 Tclin COX-1/COX-2 (288 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 368.34 | Molecular Weight (Monoisotopic): 368.0555 | AlogP: 2.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.87 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.57 | CX Basic pKa: | CX LogP: 3.20 | CX LogD: 3.19 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -2.10 |
References
| 1. Ahmadi M, Bekeschus S, Weltmann KD, von Woedtke T, Wende K.. (2022) Non-steroidal anti-inflammatory drugs: recent advances in the use of synthetic COX-2 inhibitors., 13 (5.0): [PMID:35685617] [10.1039/d1md00280e] |
Source
Source(1):