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SJPYT-328

CAT: 0013-GTR19240327-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19240327-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
SJPUT-328 is a potent and selective small molecule agonist of the Pregnane X Receptor (PXR) . It is a valuable research tool for studying PXR-mediated gene regulation, cytochrome P450 induction, and drug-drug interactions in both cellular and animal models.
CAS Number
2998548-72-2
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
O (C) C1=C (C=C (C) C (OC) =C1) N2C (C) =C (C (NC3=C (O[C@H] (CCC) CC) C=CC (C (C) (C) C) =C3) =O) N=N2
Molecular Formula
C29H40N4O4
Molecular Weight
508.65
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CAS Number2998548-72-2
PubChem CID169248098
IUPAC NameN-[5-tert-butyl-2-[(3S)-hexan-3-yl]oxyphenyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
Molecular FormulaC29H40N4O4
Molecular Weight508.7
XLogP7.1
Topological Polar Surface Area87.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count37
Formal Charge0
Complexity717
SMILES
CCC[C@H](CC)OC1=C(C=C(C=C1)C(C)(C)C)NC(=O)C2=C(N(N=N2)C3=C(C=C(C(=C3)C)OC)OC)C
InChI
InChI=1S/C29H40N4O4/c1-10-12-21(11-2)37-24-14-13-20(29(5,6)7)16-22(24)30-28(34)27-19(4)33(32-31-27)23-15-18(3)25(35-8)17-26(23)36-9/h13-17,21H,10-12H2,1-9H3,(H,30,34)/t21-/m0/s1
InChIKey
VDHSAAKREKQAEL-NRFANRHFSA-N
Chemical Structure
2D Structure
2D structure of (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CAS: 2998548-72-2
CID: 169248098
Formula: C29H40N4O4
MW: 508.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight508.7
XLogP37.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass508.30495577
Monoisotopic Mass508.30495577
Topological Polar Surface Area87.5 Ų
Heavy Atom Count37
Formal Charge0
Complexity717
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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