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ID: ALA5183064
Max Phase: Preclinical
Molecular Formula: C17H17BrCl2N2O4S
Molecular Weight: 496.21
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cc(S(=O)(=O)C(Cl)(Cl)Br)ccc1NCCCCc1ccccc1
Standard InChI: InChI=1S/C17H17BrCl2N2O4S/c18-17(19,20)27(25,26)14-9-10-15(16(12-14)22(23)24)21-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12,21H,4-5,8,11H2
Standard InChI Key: LQVOELIXKRNOAE-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase WNK1 297 Activities
Serine/threonine-protein kinase WNK2 570 Activities
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c-Jun N-terminal kinase 2 4655 Activities
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c-Jun N-terminal kinase 3 3396 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 496.21 | Molecular Weight (Monoisotopic): 493.9469 | AlogP: 5.29 | #Rotatable Bonds: 9 |
| Polar Surface Area: 89.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.91 | CX Basic pKa: 0.02 | CX LogP: 6.66 | CX LogD: 6.66 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.22 | Np Likeness Score: -1.17 |
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):