| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271765
Max Phase: Preclinical
Molecular Formula: C18H12N4O3S2
Molecular Weight: 396.45
Associated Items:
Representations
Canonical SMILES: COC1=CS(=O)(=O)c2cc3c(Nc4ccc5scnc5c4)ncnc3cc21
Standard InChI: InChI=1S/C18H12N4O3S2/c1-25-15-7-27(23,24)17-6-11-13(5-12(15)17)19-8-20-18(11)22-10-2-3-16-14(4-10)21-9-26-16/h2-9H,1H3,(H,19,20,22)
Standard InChI Key: LIQBPGSJFVMUDW-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase RIPK2 1546 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 396.45 | Molecular Weight (Monoisotopic): 396.0351 | AlogP: 3.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.07 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.42 | CX LogP: 2.16 | CX LogD: 2.16 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.56 | Np Likeness Score: -1.21 |
References
| 1. Wu S, Xu L, Wang X, Yang Q, Wang J, He S, Zhang X.. (2022) Design, synthesis, and structure-activity relationship of novel RIPK2 inhibitors., 75 [PMID:36058467] [10.1016/j.bmcl.2022.128968] |
Source
Source(1):