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| Ligand Name: 1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-3-{[2-(dimethylamino)ethyl]disulfanyl}propan-1-one |
| Ligand Type: non-polymer |
| Ligand ID: COVPDB1032 |
PubChem:
90667461
|
| Synonym(s):
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| DrugBank: - |
ChEMBL: CHEMBL3220933 |
| Canonical SMILES: CN(C)CCSSCCC(=O)N1CCC(O)(CC1)c1ccc(Cl)c(c1)C(F)(F)F |
| Standard InChI: InChI=1S/C19H26ClF3N2O2S2/c1-24(2)10-12-29-28-11-5-17(26)25-8-6-18(27,7-9-25)14-3-4-16(20)15(13-14)19(21,22)23/h3-4,13,27H,5-12H2,1-2H3 |
| Molecular Formula: C19H26ClF3N2O2S2 |
Mol. Weight: 470.10764 |
logP: 4.5019 |
| HBD: 1 | HBA: 5 |
| #Rotatable Bonds: 8 | TPSA: 43.78 |