| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3953793
Max Phase: Preclinical
Molecular Formula: C19H18N4O4S
Molecular Weight: 398.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CNc1ccccc1-2
Standard InChI: InChI=1S/C19H18N4O4S/c1-2-27-19(24)17-15-11-21-16-6-4-3-5-14(16)18(15)23(22-17)12-7-9-13(10-8-12)28(20,25)26/h3-10,21H,2,11H2,1H3,(H2,20,25,26)
Standard InChI Key: UQCQKUFRUBVGME-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: 398.44 | Molecular Weight (Monoisotopic): 398.1049 | AlogP: 2.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 116.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.56 | CX Basic pKa: 2.80 | CX LogP: 2.00 | CX LogD: 2.00 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: -1.17 |
References
| 1. (2007) Substituted pyrazolyl compounds for the treatment of inflammationantiinflammatory agents; rheumatic diseases; anticancer agents, |
Source
Source(1):