| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5289353
Max Phase: Preclinical
Molecular Formula: C25H17ClN4OS2
Molecular Weight: 489.03
Associated Items:
Representations
Canonical SMILES: Nc1c(C(=O)N/N=C/c2ccccc2)sc2nc(-c3ccc(Cl)cc3)cc(-c3cccs3)c12
Standard InChI: InChI=1S/C25H17ClN4OS2/c26-17-10-8-16(9-11-17)19-13-18(20-7-4-12-32-20)21-22(27)23(33-25(21)29-19)24(31)30-28-14-15-5-2-1-3-6-15/h1-14H,27H2,(H,30,31)/b28-14+
Standard InChI Key: YXBUCRSHFHMBDH-CCVNUDIWSA-N
Associated Targets(Human)
PTGS2 Tclin Cyclooxygenase-2 (13999 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: 489.03 | Molecular Weight (Monoisotopic): 488.0532 | AlogP: 6.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.37 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.51 | CX Basic pKa: 1.96 | CX LogP: 7.00 | CX LogD: 7.00 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.21 | Np Likeness Score: -2.15 |
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):