| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286467
Max Phase: Preclinical
Molecular Formula: C18H17N5O2S
Molecular Weight: 367.43
Associated Items:
Representations
Canonical SMILES: Cc1[nH]nc(Nc2ncnc3cc4c(cc23)S(=O)(=O)C=C4C2CC2)c1C
Standard InChI: InChI=1S/C18H17N5O2S/c1-9-10(2)22-23-17(9)21-18-13-6-16-12(5-15(13)19-8-20-18)14(11-3-4-11)7-26(16,24)25/h5-8,11H,3-4H2,1-2H3,(H2,19,20,21,22,23)
Standard InChI Key: LPDPYOPMZYMEPY-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: 367.43 | Molecular Weight (Monoisotopic): 367.1103 | AlogP: 3.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 100.63 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.22 | CX Basic pKa: 3.19 | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: -0.82 |
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):