| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3889465
Max Phase: Preclinical
Molecular Formula: C26H24N4O6S2
Molecular Weight: 552.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CN(S(=O)(=O)c1ccc(C)cc1)c1ccccc1-2
Standard InChI: InChI=1S/C26H24N4O6S2/c1-3-36-26(31)24-22-16-29(38(34,35)20-12-8-17(2)9-13-20)23-7-5-4-6-21(23)25(22)30(28-24)18-10-14-19(15-11-18)37(27,32)33/h4-15H,3,16H2,1-2H3,(H2,27,32,33)
Standard InChI Key: FXNMFXLWNMGVAQ-UHFFFAOYSA-N
Associated Targets(Human)
Inhibitor of NF-kappa-B kinase alpha/beta 19 Activities
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: 552.63 | Molecular Weight (Monoisotopic): 552.1137 | AlogP: 3.38 | #Rotatable Bonds: 6 |
| Polar Surface Area: 141.66 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.55 | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.36 | Np Likeness Score: -1.40 |
References
| 1. (2007) Substituted pyrazolyl compounds for the treatment of inflammationantiinflammatory agents; rheumatic diseases; anticancer agents, |
Source
Source(1):