Tranimilast
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoate
Molecular Identity
Tranimilast
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoate
PubChem CID: 70662473
2D Structure
Properties
C30H30Cl2F2N2O8S
Molecular Formula
687.50
Molecular Weight
g/mol
686.1068
Exact Mass
Da
5.8
XLogP
Above Lipinski threshold
134
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
11
H-Bond Acceptors
1070
Complexity
SMILES
Canonical SMILES
SMILES: CS(=O)(=O)NC1=C(C=C(C=C1)C(=O)OC(CC2=C(C=[N+](C=C2Cl)[O-])Cl)C3=CC(=C(C=C3)OC(F)F)OCC4CC4)OCC5CC5Isomeric SMILES
SMILES: CS(=O)(=O)NC1=C(C=C(C=C1)C(=O)O[C@@H](CC2=C(C=[N+](C=C2Cl)[O-])Cl)C3=CC(=C(C=C3)OC(F)F)OCC4CC4)OCC5CC5Synonyms(20)
TanimilastCHF-60011239278-59-1TranimilastCHF6001J3.309.618F0984EU6E2FRefChem:1251643,5-dichloro-4-((2S)-2-(3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl)-2-(3-(cyclopropylmethoxy)-4-methanesulfonamidobenzoyloxy)ethyl)pyridin-1-ium-1-olate3,5-dichloro-4-(2-(3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl)-2-(3-(cyclopropylmethoxy)-4-(methylsulfonamido)benzoyloxy)ethyl)pyridine 1-oxideTranimilast [USAN][(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoate(S)-3,5-dichloro-4-(2-(3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl)-2-((3-(cyclopropylmethoxy)-4-(methylsulfonamido)benzoyl)oxy)ethyl)pyridine 1-oxide(S)-3,5-Dichloro-4-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[[3-(cyclopropylmethoxy)-4-(methylsulfonamido)benzoyl]oxy]ethyl]pyridine 1-OxideTANIMILAST [INN]
Data from PubChem (NCBI)
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