| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3978406
Max Phase: Preclinical
Molecular Formula: C19H17N3O4S2
Molecular Weight: 415.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1nn(-c2ccc(OOSN)cc2)c2c1SCc1ccccc1-2
Standard InChI: InChI=1S/C19H17N3O4S2/c1-2-24-19(23)16-18-17(15-6-4-3-5-12(15)11-27-18)22(21-16)13-7-9-14(10-8-13)25-26-28-20/h3-10H,2,11,20H2,1H3
Standard InChI Key: VKDVPWWTCOUXJI-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: 415.50 | Molecular Weight (Monoisotopic): 415.0660 | AlogP: 4.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.60 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.18 | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.21 | Np Likeness Score: -0.77 |
References
| 1. (2007) Substituted pyrazolyl compounds for the treatment of inflammationantiinflammatory agents; rheumatic diseases; anticancer agents, |
Source
Source(1):