Molecular Identity
Ketoconazole
1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
PubChem CID: 47576
(2S,4R)-ketoconazole is a cis-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine which dioxolane moiety has (2S,4R)-configuration. It is an enantiomer of a (2R,4S)-ketoconazole.
2D Structure
Properties
C26H28Cl2N4O4
Molecular Formula
531.40
Molecular Weight
g/mol
530.1488
Exact Mass
Da
4.3
XLogP
Drug-like (Lipinski: < 5)
69.1
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
6
H-Bond Acceptors
735
Complexity
SMILES
Canonical SMILES
SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)ClIsomeric SMILES
SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@@H]3CO[C@@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)ClSynonyms(20)
ketoconazoleNizoral65277-42-1PanfungolKetodermFungarestFungoralKetoisdinKetozoleExtinaOrifungal MNizoral a-DKetoconazolXolegelKetoconazolum
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Ketoconazole
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