| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3913965
Max Phase: Preclinical
Molecular Formula: C17H14N4O4S
Molecular Weight: 370.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1COc1ccccc1-2
Standard InChI: InChI=1S/C17H14N4O4S/c18-17(22)15-13-9-25-14-4-2-1-3-12(14)16(13)21(20-15)10-5-7-11(8-6-10)26(19,23)24/h1-8H,9H2,(H2,18,22)(H2,19,23,24)
Standard InChI Key: MZBVMTKFKGMGQJ-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: 370.39 | Molecular Weight (Monoisotopic): 370.0736 | AlogP: 1.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 130.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.57 | CX Basic pKa: | CX LogP: 1.06 | CX LogD: 1.06 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -1.25 |
References
| 1. (2007) Substituted pyrazolyl compounds for the treatment of inflammationantiinflammatory agents; rheumatic diseases; anticancer agents, |
Source
Source(1):