| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276292
Max Phase: Preclinical
Molecular Formula: C25H16BrClN4OS2
Molecular Weight: 567.92
Associated Items:
Representations
Canonical SMILES: Nc1c(C(=O)N/N=C/c2ccc(Br)cc2)sc2nc(-c3ccc(Cl)cc3)cc(-c3cccs3)c12
Standard InChI: InChI=1S/C25H16BrClN4OS2/c26-16-7-3-14(4-8-16)13-29-31-24(32)23-22(28)21-18(20-2-1-11-33-20)12-19(30-25(21)34-23)15-5-9-17(27)10-6-15/h1-13H,28H2,(H,31,32)/b29-13+
Standard InChI Key: RZVSLSNFYYDNTL-VFLNYLIXSA-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: 567.92 | Molecular Weight (Monoisotopic): 565.9637 | AlogP: 7.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.37 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.51 | CX Basic pKa: 1.53 | CX LogP: 7.77 | CX LogD: 7.77 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.17 | Np Likeness Score: -2.18 |
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):