| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276590
Max Phase: Preclinical
Molecular Formula: C19H19N3O4S
Molecular Weight: 385.45
Associated Items:
Representations
Canonical SMILES: COc1ccccc1/C=C/C1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)CC1
Standard InChI: InChI=1S/C19H19N3O4S/c1-26-18-5-3-2-4-14(18)6-7-15-8-13-19(23)22(21-15)16-9-11-17(12-10-16)27(20,24)25/h2-7,9-12H,8,13H2,1H3,(H2,20,24,25)/b7-6+
Standard InChI Key: XLBZETYJTUVTDD-VOTSOKGWSA-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: 385.45 | Molecular Weight (Monoisotopic): 385.1096 | AlogP: 2.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.07 | CX Basic pKa: | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.85 | Np Likeness Score: -1.13 |
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):