| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276428
Max Phase: Preclinical
Molecular Formula: C18H12N4O2S2
Molecular Weight: 380.45
Associated Items:
Representations
Canonical SMILES: CC1=Cc2cc3ncnc(Nc4ccc5scnc5c4)c3cc2S1(=O)=O
Standard InChI: InChI=1S/C18H12N4O2S2/c1-10-4-11-5-14-13(7-17(11)26(10,23)24)18(20-8-19-14)22-12-2-3-16-15(6-12)21-9-25-16/h2-9H,1H3,(H,19,20,22)
Standard InChI Key: HZRXYRDDIVSFDT-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: 380.45 | Molecular Weight (Monoisotopic): 380.0402 | AlogP: 4.13 | #Rotatable Bonds: 2 |
| Polar Surface Area: 84.84 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.66 | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.56 | Np Likeness Score: -1.41 |
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):