| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5289008
Max Phase: Preclinical
Molecular Formula: C26H19ClN4OS2
Molecular Weight: 503.05
Associated Items:
Representations
Canonical SMILES: Cc1ccc(/C=N/NC(=O)c2sc3nc(-c4ccc(Cl)cc4)cc(-c4cccs4)c3c2N)cc1
Standard InChI: InChI=1S/C26H19ClN4OS2/c1-15-4-6-16(7-5-15)14-29-31-25(32)24-23(28)22-19(21-3-2-12-33-21)13-20(30-26(22)34-24)17-8-10-18(27)11-9-17/h2-14H,28H2,1H3,(H,31,32)/b29-14+
Standard InChI Key: YBGWDAGTANJKFP-IPPBACCNSA-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: 503.05 | Molecular Weight (Monoisotopic): 502.0689 | AlogP: 7.00 | #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: 2.07 | CX LogP: 7.52 | CX LogD: 7.52 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.20 | 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):