| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5283867
Max Phase: Preclinical
Molecular Formula: C19H16F3N3O4S
Molecular Weight: 439.42
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ccc(C(=O)OCCn2cc(-c3ccc(C(F)(F)F)cc3)nn2)cc1
Standard InChI: InChI=1S/C19H16F3N3O4S/c1-30(27,28)16-8-4-14(5-9-16)18(26)29-11-10-25-12-17(23-24-25)13-2-6-15(7-3-13)19(20,21)22/h2-9,12H,10-11H2,1H3
Standard InChI Key: YLBJTUDFZJHTNI-UHFFFAOYSA-N
Associated Targets(Human)
PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
PTGS2 Tclin COX-1/COX-2 (288 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 439.42 | Molecular Weight (Monoisotopic): 439.0814 | AlogP: 3.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -1.71 |
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):