| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3957959
Max Phase: Preclinical
Molecular Formula: C19H16FN3O5S
Molecular Weight: 417.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1nn(-c2ccc(OOSN)cc2)c2c1COc1ccc(F)cc1-2
Standard InChI: InChI=1S/C19H16FN3O5S/c1-2-25-19(24)17-15-10-26-16-8-3-11(20)9-14(16)18(15)23(22-17)12-4-6-13(7-5-12)27-28-29-21/h3-9H,2,10,21H2,1H3
Standard InChI Key: TWNQYSOFMFDGQY-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: 417.42 | Molecular Weight (Monoisotopic): 417.0795 | AlogP: 3.58 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.83 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.18 | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.21 | Np Likeness Score: -0.89 |
References
| 1. (2007) Substituted pyrazolyl compounds for the treatment of inflammationantiinflammatory agents; rheumatic diseases; anticancer agents, |
Source
Source(1):