| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4098954
Max Phase: Preclinical
Molecular Formula: C16H16Cl3N3O2S2
Molecular Weight: 452.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C=CC(C2SC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
Standard InChI: InChI=1S/C16H16Cl3N3O2S2/c1-21-8-6-11(7-9-21)15-22(10-14(25-15)16(17,18)19)12-2-4-13(5-3-12)26(20,23)24/h2-11,15H,1H3,(H2,20,23,24)
Standard InChI Key: QISBCJDAOAEMEG-UHFFFAOYSA-N
Associated Targets(non-human)
Cyclooxygenase-1 1373 Activities
Cyclooxygenase-2 182 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 452.82 | Molecular Weight (Monoisotopic): 450.9750 | AlogP: 4.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.78 | CX Basic pKa: 7.43 | CX LogP: 2.96 | CX LogD: 2.64 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -0.54 |
References
| 1. Zhou S, Yang S, Huang G.. (2017) Design, synthesis and bioactivities of Celecoxib analogues or derivatives., 25 (17): [PMID:28757100] [10.1016/j.bmc.2017.07.038] |
Source
Source(1):