| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4638767
Max Phase: Preclinical
Molecular Formula: C24H16ClF3N2O3S
Molecular Weight: 504.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(N2C(=O)/C(=C/c3ccc(C(F)(F)F)cc3)C=C2c2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C24H16ClF3N2O3S/c25-19-7-3-16(4-8-19)22-14-17(13-15-1-5-18(6-2-15)24(26,27)28)23(31)30(22)20-9-11-21(12-10-20)34(29,32)33/h1-14H,(H2,29,32,33)/b17-13+
Standard InChI Key: IOIGWRKHUXCBJS-GHRIWEEISA-N
Associated Targets(non-human)
Cyclooxygenase-2 182 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 504.92 | Molecular Weight (Monoisotopic): 504.0522 | AlogP: 5.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.47 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.19 | CX Basic pKa: | CX LogP: 4.90 | CX LogD: 4.90 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.48 | Np Likeness Score: -1.23 |
References
| 1. Zhao C, Rakesh KP, Ravidar L, Fang WY, Qin HL.. (2019) Pharmaceutical and medicinal significance of sulfur (SVI)-Containing motifs for drug discovery: A critical review., 162 [PMID:30496988] [10.1016/j.ejmech.2018.11.017] |
Source
Source(1):