| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5190993
Max Phase: Preclinical
Molecular Formula: C22H17N5O3
Molecular Weight: 399.41
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2nnc3c(=O)[nH]c4ccc(-c5ccc(OC)nc5)cc4c32)cc1
Standard InChI: InChI=1S/C22H17N5O3/c1-29-16-7-5-15(6-8-16)27-21-17-11-13(14-4-10-19(30-2)23-12-14)3-9-18(17)24-22(28)20(21)25-26-27/h3-12H,1-2H3,(H,24,28)
Standard InChI Key: APHDJDYJHFHEPA-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase RIO2 621 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: 399.41 | Molecular Weight (Monoisotopic): 399.1331 | AlogP: 3.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 94.92 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.26 | CX Basic pKa: 2.48 | CX LogP: 3.46 | CX LogD: 3.46 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: -1.28 |
References
| 1. Ouyang Y, Si H, Zhu C, Zhong L, Ma H, Li Z, Xiong H, Liu T, Liu Z, Zhang Z, Zhang ZM, Cai Q.. (2022) Discovery of 8-(6-Methoxypyridin-3-yl)-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)-1,5-dihydro-4H-[1,2,3]triazolo[4,5-c]quinolin-4-one (CQ211) as a Highly Potent and Selective RIOK2 Inhibitor., 65 (11.0): [PMID:35584513] [10.1021/acs.jmedchem.2c00271] |
Source
Source(1):