| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5186592
Max Phase: Preclinical
Molecular Formula: C12H13BrCl2N2O4S
Molecular Weight: 432.12
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cc(S(=O)(=O)C(Cl)(Cl)Br)ccc1NC1CCCC1
Standard InChI: InChI=1S/C12H13BrCl2N2O4S/c13-12(14,15)22(20,21)9-5-6-10(11(7-9)17(18)19)16-8-3-1-2-4-8/h5-8,16H,1-4H2
Standard InChI Key: AOTFCXHSBXYTQC-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: | 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: 432.12 | Molecular Weight (Monoisotopic): 429.9156 | AlogP: 4.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.30 | CX Basic pKa: | CX LogP: 5.11 | CX LogD: 5.11 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.43 | Np Likeness Score: -1.34 |
References
| 1. Rodriguez M, Kannangara A, Chlebowicz J, Akella R, He H, Tambar UK, Goldsmith EJ.. (2022) Synthesis and Structural Characterization of Novel Trihalo-sulfone Inhibitors of WNK1., 13 (10.0): [PMID:36262391] [10.1021/acsmedchemlett.2c00216] |
Source
Source(1):