| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4061509
Max Phase: Preclinical
Molecular Formula: C24H24ClN3O2
Molecular Weight: 421.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2cc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)ccn2)c1
Standard InChI: InChI=1S/C24H24ClN3O2/c1-30-22-4-2-3-19(15-22)23-16-20(9-10-26-23)24(29)28-13-11-27(12-14-28)17-18-5-7-21(25)8-6-18/h2-10,15-16H,11-14,17H2,1H3
Standard InChI Key: ZWVXOQTXNTYSIG-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase WNK1 297 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 421.93 | Molecular Weight (Monoisotopic): 421.1557 | AlogP: 4.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 45.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.84 | CX LogP: 4.10 | CX LogD: 4.09 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.61 | Np Likeness Score: -1.61 |
References
| 1. Yamada K, Levell J, Yoon T, Kohls D, Yowe D, Rigel DF, Imase H, Yuan J, Yasoshima K, DiPetrillo K, Monovich L, Xu L, Zhu M, Kato M, Jain M, Idamakanti N, Taslimi P, Kawanami T, Argikar UA, Kunjathoor V, Xie X, Yagi YI, Iwaki Y, Robinson Z, Park HM.. (2017) Optimization of Allosteric With-No-Lysine (WNK) Kinase Inhibitors and Efficacy in Rodent Hypertension Models., 60 (16): [PMID:28771350] [10.1021/acs.jmedchem.7b00708] |
Source
Source(1):