Posaconazole
4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
Molecular Identity
Posaconazole
4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
PubChem CID: 468595
Posaconazole is an N-arylpiperazine that consists of piperazine carrying two 4-substituted phenyl groups at positions 1 and 4. A triazole antifungal drug. It has a role as a trypanocidal drug. It is a member of oxolanes, an aromatic ether, a member of triazoles, an organofluorine compound, a N-arylpiperazine, a conazole antifungal drug and a triazole antifungal drug.
2D Structure
Properties
C37H42F2N8O4
Molecular Formula
700.80
Molecular Weight
g/mol
700.3297
Exact Mass
Da
4.6
XLogP
Drug-like (Lipinski: < 5)
112
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
11
H-Bond Acceptors
1170
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Posaconazole171228-49-2NoxafilSch 56592SCH-56592SCH56592posaconazolSchering 565924-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one(-)-POSACONAZOLE6TK1G07BHZDTXSID6049066CHEBI:64355DTXCID4014742542,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-({4-[4-(4-{1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenoxy}methyl)-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol
Data from PubChem (NCBI)
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Drug Network
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