| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276908
Max Phase: Preclinical
Molecular Formula: C26H22ClN3O3S
Molecular Weight: 492.00
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)c(CC(=O)NC(=S)Nc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C26H22ClN3O3S/c1-16-21(15-24(31)29-26(34)28-19-6-4-3-5-7-19)22-14-20(33-2)12-13-23(22)30(16)25(32)17-8-10-18(27)11-9-17/h3-14H,15H2,1-2H3,(H2,28,29,31,34)
Standard InChI Key: JKDBKHTYLIFOGH-UHFFFAOYSA-N
Associated Targets(non-human)
Cyclooxygenase-2 1953 Activities
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: 492.00 | Molecular Weight (Monoisotopic): 491.1070 | AlogP: 5.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.36 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.24 | CX Basic pKa: | CX LogP: 5.51 | CX LogD: 5.50 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.37 | Np Likeness Score: -1.49 |
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):