| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4101416
Max Phase: Preclinical
Molecular Formula: C15H16Cl3N5O2S
Molecular Weight: 436.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C=CN(C2NC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
Standard InChI: InChI=1S/C15H16Cl3N5O2S/c1-21-6-8-22(9-7-21)14-20-13(15(16,17)18)10-23(14)11-2-4-12(5-3-11)26(19,24)25/h2-10,14,20H,1H3,(H2,19,24,25)
Standard InChI Key: SYRFJNUGQUESEZ-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 |
|---|
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: 436.75 | Molecular Weight (Monoisotopic): 435.0090 | AlogP: 2.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.75 | CX Basic pKa: 5.82 | CX LogP: 2.24 | CX LogD: 2.23 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -0.64 |
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):