| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277405
Max Phase: Preclinical
Molecular Formula: C20H14FN5O2S
Molecular Weight: 407.43
Associated Items:
Representations
Canonical SMILES: O=S1(=O)C=C(C2CC2)c2cc3ncnc(Nc4n[nH]c5ccc(F)cc45)c3cc21
Standard InChI: InChI=1S/C20H14FN5O2S/c21-11-3-4-16-13(5-11)20(26-25-16)24-19-14-7-18-12(6-17(14)22-9-23-19)15(10-1-2-10)8-29(18,27)28/h3-10H,1-2H2,(H2,22,23,24,25,26)
Standard InChI Key: NANPQQMQQLGSSU-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: 407.43 | Molecular Weight (Monoisotopic): 407.0852 | AlogP: 3.93 | #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: 11.43 | CX Basic pKa: 2.87 | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -1.09 |
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):