| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3961952
Max Phase: Preclinical
Molecular Formula: C17H15N5O3S
Molecular Weight: 369.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CNc1ccccc1-2
Standard InChI: InChI=1S/C17H15N5O3S/c18-17(23)15-13-9-20-14-4-2-1-3-12(14)16(13)22(21-15)10-5-7-11(8-6-10)26(19,24)25/h1-8,20H,9H2,(H2,18,23)(H2,19,24,25)
Standard InChI Key: FZHMURNLFYWAIJ-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: 369.41 | Molecular Weight (Monoisotopic): 369.0896 | AlogP: 1.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 133.10 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.57 | CX Basic pKa: 2.81 | CX LogP: 0.69 | CX LogD: 0.69 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -1.17 |
References
| 1. (2007) Substituted pyrazolyl compounds for the treatment of inflammationantiinflammatory agents; rheumatic diseases; anticancer agents, |
Source
Source(1):