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5-LOX inhibitor

CAT: 0931-T65427-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T65427-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
106461-41-0
Target
Lipoxygenase, Hedgehog/Smoothened
Related Pathways
Stem Cells, Metabolism, GPCR/G Protein
Purity
0.9801
Bioactivity
5-LOX inhibitor (1- (sec-Butyl) -4- (4- (4- (4-hydroxyphenyl) piperazin-1-yl) phenyl) -1H-1,2,4-triazol-5 (4H) -one) is one of the impurities of itraconazole, a selective LOX-5 inhibitor.
Smiles
CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(O)cc2)c1=O
Molecular Formula
C22H27N5O2
Molecular Weight
393.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one
CAS Number106461-41-0
PubChem CID4445081
IUPAC Name2-butan-2-yl-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
Molecular FormulaC22H27N5O2
Molecular Weight393.5
XLogP3.8
Topological Polar Surface Area62.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity576
SMILES
CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)O
InChI
InChI=1S/C22H27N5O2/c1-3-17(2)27-22(29)26(16-23-27)20-6-4-18(5-7-20)24-12-14-25(15-13-24)19-8-10-21(28)11-9-19/h4-11,16-17,28H,3,12-15H2,1-2H3
InChIKey
FFAQILVGBAELHN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one
CAS: 106461-41-0
CID: 4445081
Formula: C22H27N5O2
MW: 393.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight393.5
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass393.21647512
Monoisotopic Mass393.21647512
Topological Polar Surface Area62.6 Ų
Heavy Atom Count29
Formal Charge0
Complexity576
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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