| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3981145
Max Phase: Preclinical
Molecular Formula: C18H14N4O5S2
Molecular Weight: 430.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NSOOc1ccc(-n2nc(C(N)=O)c3c2-c2ccc4c(c2CS3)OCO4)cc1
Standard InChI: InChI=1S/C18H14N4O5S2/c19-18(23)14-17-15(11-5-6-13-16(25-8-24-13)12(11)7-28-17)22(21-14)9-1-3-10(4-2-9)26-27-29-20/h1-6H,7-8,20H2,(H2,19,23)
Standard InChI Key: GAUSIWAYRSKDRL-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: 430.47 | Molecular Weight (Monoisotopic): 430.0406 | AlogP: 2.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 123.85 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.11 | CX Basic pKa: 4.18 | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.27 | Np Likeness Score: -0.33 |
References
| 1. (2007) Substituted pyrazolyl compounds for the treatment of inflammationantiinflammatory agents; rheumatic diseases; anticancer agents, |
Source
Source(1):