Gamitrinib
6-[[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]amino]hexyl-triphenylphosphanium
Molecular Identity
Gamitrinib
6-[[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]amino]hexyl-triphenylphosphanium
PubChem CID: 25232582
2D Structure
Properties
C52H65N3O8P+
Molecular Formula
891.10
Molecular Weight
g/mol
890.4509
Exact Mass
Da
7.8
XLogP
Above Lipinski threshold
166
TPSA
May have limited oral absorption
4
H-Bond Donors
9
H-Bond Acceptors
1690
Complexity
SMILES
Canonical SMILES
SMILES: CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCCCCC[P+](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C)OC)OC(=O)N)C)C)O)OCIsomeric SMILES
SMILES: C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCCCCC[P+](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)/C)OC)OC(=O)N)\C)C)O)OCSynonyms(16)
G-TPPGamitrinib TPPM6LC47TUG3Gamitrinib1131626-46-417-Demethoxy-17-((6-(triphenylphosphonio)hexyl)amino)geldanamycinGeldanamycin, 17-demethoxy-17-((6-(triphenylphosphonio)hexyl)amino)-Gamitrinib-TPPRefChem:142261UNII-M6LC47TUG3orb1709645CHEMBL4802112SCHEMBL13881137NSC758590NSC-758590
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Gamitrinib
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