| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286275
Max Phase: Preclinical
Molecular Formula: C23H14N4O2S2
Molecular Weight: 442.53
Associated Items:
Representations
Canonical SMILES: O=S1(=O)C=C(c2ccccc2)c2cc3ncnc(Nc4ccc5scnc5c4)c3cc21
Standard InChI: InChI=1S/C23H14N4O2S2/c28-31(29)11-18(14-4-2-1-3-5-14)16-9-19-17(10-22(16)31)23(25-12-24-19)27-15-6-7-21-20(8-15)26-13-30-21/h1-13H,(H,24,25,27)
Standard InChI Key: UNPIMHZFJOPYSC-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: 442.53 | Molecular Weight (Monoisotopic): 442.0558 | AlogP: 5.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.84 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.56 | CX LogP: 4.24 | CX LogD: 4.24 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.42 | Np Likeness Score: -1.17 |
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):