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Keto-itraconazole

CAT: 0804-HY-117789-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-117789-01Size:1 mg
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Description
Keto-itraconazole (keto-ITZ) is a metabolism of Itraconazole with a potent inhibitor activity of CYP3A. Keto-itraconazole shows unbound IC50 value of 4.6 nM when coincubated with human liver microsomes and midazolam[1].
CAS Number
112560-33-5
Product Name Alternative
Keto-ITZ
UNSPSC
12352005
Target
Cytochrome P450
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Cancer; Infection
Purity
98.4
Smiles
O=C1N(N=CN1C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@@H]5O[C@](CN6N=CN=C6)(OC5)C7=CC=C(C=C7Cl)Cl)C(C)C(C)=O
Molecular Formula
C35H36Cl2N8O5
Molecular Weight
719.62
References & Citations
[1]Nina Isoherranen, et al. Role of itraconazole metabolites in CYP3A4 inhibition. Drug Metab Dispos. 2004 Oct;32 (10) :1121-31.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Keto Itraconazole

Ketoitraconazole is a member of piperazines.

CAS Number112560-33-5
PubChem CID45039625
IUPAC Name4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-oxobutan-2-yl)-1,2,4-triazol-3-one
Molecular FormulaC35H36Cl2N8O5
Molecular Weight719.6
XLogP4.5
Topological Polar Surface Area118
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count50
Formal Charge0
Complexity1200
SMILES
CC(C(=O)C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
InChI
InChI=1S/C35H36Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-24,31H,13-16,18-20H2,1-2H3/t24?,31-,35-/m0/s1
InChIKey
GZEZATDDANETAV-QQPVTLCMSA-N
Chemical Structure
2D Structure
2D structure of Keto Itraconazole
CAS: 112560-33-5
CID: 45039625
Formula: C35H36Cl2N8O5
MW: 719.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight719.6
XLogP34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass718.2185717
Monoisotopic Mass718.2185717
Topological Polar Surface Area118 Ų
Heavy Atom Count50
Formal Charge0
Complexity1200
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
HY-17514-01Itraconazole
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HY-17514S1-01Itraconazole-d3
HY-17514SItraconazole-d5
HY-12772S3Hydroxy Itraconazole-d6
HY-12772RHydroxy Itraconazole (Standard)
HY-12772ARel-Hydroxy Itraconazole
HY-12772S-01Hydroxy Itraconazole-d8

Alternative Products

CatalogName
281083-01Keto itraconazole
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