Orismilast
2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[7-(difluoromethoxy)-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl]ethanone
Molecular Identity
Orismilast
2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[7-(difluoromethoxy)-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl]ethanone
PubChem CID: 54765967
2D Structure
Properties
C19H15Cl2F2NO7S
Molecular Formula
510.30
Molecular Weight
g/mol
508.9914
Exact Mass
Da
2.9
XLogP
Drug-like (Lipinski: < 5)
113
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
9
H-Bond Acceptors
788
Complexity
SMILES
Canonical SMILES
SMILES: C1CS(=O)(=O)CCC12OC3=C(C=CC(=C3O2)OC(F)F)C(=O)CC4=C(C=[N+](C=C4Cl)[O-])ClIsomeric SMILES
SMILES: C1CS(=O)(=O)CCC12OC3=C(C=CC(=C3O2)OC(F)F)C(=O)CC4=C(C=[N+](C=C4Cl)[O-])ClSynonyms(20)
OrismilastUNII-JH1CX8SG5VLEO-32731JH1CX8SG5VORISMILAST [INN]RefChem:1685241353546-86-72-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[7-(difluoromethoxy)-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl]ethanone2-(3,5-Dichloro-1-oxido-4-pyridinyl)-1-(7-(difluoromethoxy)-2',3',5',6'-tetrahydro-1',1'-dioxidospiro(1,3-benzodioxole-2,4'-(4H)thiopyran)-4-yl)ethanone3,5-dichloro-4-(2-(4-(difluoromethoxy)-1',1'-dioxido-2',3',5',6'-tetrahydrospiro[benzo[d][1,3]dioxole-2,4'-thiopyran]-7-yl)-2-oxoethyl)pyridine 1-oxideOrismilast [WHO-DD]orb3177627CHEMBL3654384SCHEMBL14947097SCHEMBL29525290
Data from PubChem (NCBI)
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