ID: ALA5178104
Chembl Id: CHEMBL5178104
Cas Number: 324022-39-1
PubChem CID: 15998580
Max Phase: Preclinical
Molecular Formula: C13H15BrCl2N2O4S
Molecular Weight: 446.15
Associated Items:
Canonical SMILES: O=[N+]([O-])c1cc(S(=O)(=O)C(Cl)(Cl)Br)ccc1NC1CCCCC1
Standard InChI: InChI=1S/C13H15BrCl2N2O4S/c14-13(15,16)23(21,22)10-6-7-11(12(8-10)18(19)20)17-9-4-2-1-3-5-9/h6-9,17H,1-5H2
Standard InChI Key: REBZZEDLLSTDTN-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 446.15 | Molecular Weight (Monoisotopic): 443.9313 | AlogP: 4.60 | #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: 5.55 | CX LogD: 5.55 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.41 | Np Likeness Score: -1.29 |
| 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] |
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