| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3910686
Max Phase: Preclinical
Molecular Formula: C17H13FN4O4S
Molecular Weight: 388.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NSOOc1ccc(-n2nc(C(N)=O)c3c2-c2cc(F)ccc2OC3)cc1
Standard InChI: InChI=1S/C17H13FN4O4S/c18-9-1-6-14-12(7-9)16-13(8-24-14)15(17(19)23)21-22(16)10-2-4-11(5-3-10)25-26-27-20/h1-7H,8,20H2,(H2,19,23)
Standard InChI Key: KZPDTYVBHDGHGL-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: 388.38 | Molecular Weight (Monoisotopic): 388.0642 | AlogP: 2.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 114.62 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.48 | CX Basic pKa: 4.18 | CX LogP: 2.67 | CX LogD: 2.67 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.30 | Np Likeness Score: -0.87 |
References
| 1. (2007) Substituted pyrazolyl compounds for the treatment of inflammationantiinflammatory agents; rheumatic diseases; anticancer agents, |
Source
Source(1):