Zotatifin
4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
Molecular Identity
Zotatifin
4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
PubChem CID: 129138801
2D Structure
Properties
C28H29N3O5
Molecular Formula
487.50
Molecular Weight
g/mol
487.2107
Exact Mass
Da
2.4
XLogP
Drug-like (Lipinski: < 5)
108
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
8
H-Bond Acceptors
819
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Zotatifin2098191-53-6EFT226EFT-226ZotatifinaZotatifine2EWN8Z05CN4-((5aR,6S,7S,8R,8aS)-7-((Dimethylamino)methyl)-8,8a-dihydroxy-1,3-dimethoxy-6-phenyl-6,7,8,8a-tetrahydro-5aH-cyclopenta[4,5]furo[3,2-c]pyridin-5a-yl)benzonitrileBenzonitrile, 4-((5aR,6S,7S,8R,8aS)-7-((dimethylamino)methyl)-6,7,8,8a-tetrahydro-8,8a-dihydroxy-1,3-dimethoxy-6-phenyl-5ah-cyclopenta(4,5)furo(3,2-C)pyridin-5a-yl)-4-((5aR,6S,7S,8R,8aS)-7-((Dimethylamino)methyl)-8,8a-dihydroxy-1,3-dimethoxy-6-phenyl-6,7,8,8a-tetrahydro-5ah-cyclopenta(4,5)furo(3,2-C)pyridin-5a-yl)benzonitrilezotatifinum4-[(5aR,6S,7S,8R,8aS)-7-[(Dimethylamino)methyl]-8,8a-dihydroxy-1,3-dimethoxy-6-phenyl-6,7,8,8a-tetrahydro-5aH-cyclopenta[4,5]furo[3,2-c]pyridin-5a-yl]benzonitrile4-{(5aR,6S,7S,8R,8aS)-7-[(Dimethylamino)methyl]-8,8a-dihydroxy-1,3-dimethoxy-6-phenyl-6,7,8,8a-tetrahydro-5aH-cyclopenta[4,5]furo[3,2-c]pyridin-5a-yl}benzonitrileRefChem:1101202eFT 226
Data from PubChem (NCBI)
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