| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3940339
Max Phase: Preclinical
Molecular Formula: C24H21N5O5S2
Molecular Weight: 523.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)N2Cc3c(C(N)=O)nn(-c4ccc(S(N)(=O)=O)cc4)c3-c3ccccc32)cc1
Standard InChI: InChI=1S/C24H21N5O5S2/c1-15-6-10-18(11-7-15)36(33,34)28-14-20-22(24(25)30)27-29(23(20)19-4-2-3-5-21(19)28)16-8-12-17(13-9-16)35(26,31)32/h2-13H,14H2,1H3,(H2,25,30)(H2,26,31,32)
Standard InChI Key: JEVRMAVHOIAOJD-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: 523.60 | Molecular Weight (Monoisotopic): 523.0984 | AlogP: 2.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 158.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.57 | CX Basic pKa: | CX LogP: 2.44 | CX LogD: 2.44 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.41 | Np Likeness Score: -1.42 |
References
| 1. (2007) Substituted pyrazolyl compounds for the treatment of inflammationantiinflammatory agents; rheumatic diseases; anticancer agents, |
Source
Source(1):