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JMV6944

CAT: 0013-GTR19238413-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19238413-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
JMV6944 is a potent small molecule PXR agonist with an IC50 of 680 nM, competitively inhibiting ligand binding to the PXR LBD. It induces CYP3A4 mRNA expression in primary human hepatocytes, making it a valuable tool for studying drug metabolism, receptor antagonism, and enzyme induction in vitro.
CAS Number
2871774-93-3
Smiles
O=S (=O) (NC=1C=CC2=C (N=C (N2CC=3C=CC=CC3) CCCCCCCN) C1) C=4C (=CC (=CC4C) C) C
Molecular Formula
C30H38N4O2S
Molecular Weight
518.71
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

~{N}-[2-(7-azanylheptyl)-1-(phenylmethyl)benzimidazol-5-yl]-2,4,6-trimethyl-benzenesulfonamide
CAS Number2871774-93-3
PubChem CID166132890
IUPAC NameN-[2-(7-aminoheptyl)-1-benzylbenzimidazol-5-yl]-2,4,6-trimethylbenzenesulfonamide
Molecular FormulaC30H38N4O2S
Molecular Weight518.7
XLogP6.2
Topological Polar Surface Area98.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Heavy Atom Count37
Formal Charge0
Complexity769
SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)NC2=CC3=C(C=C2)N(C(=N3)CCCCCCCN)CC4=CC=CC=C4)C
InChI
InChI=1S/C30H38N4O2S/c1-22-18-23(2)30(24(3)19-22)37(35,36)33-26-15-16-28-27(20-26)32-29(14-10-5-4-6-11-17-31)34(28)21-25-12-8-7-9-13-25/h7-9,12-13,15-16,18-20,33H,4-6,10-11,14,17,21,31H2,1-3H3
InChIKey
WNZAHNXQYIIBNB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ~{N}-[2-(7-azanylheptyl)-1-(phenylmethyl)benzimidazol-5-yl]-2,4,6-trimethyl-benzenesulfonamide
CAS: 2871774-93-3
CID: 166132890
Formula: C30H38N4O2S
MW: 518.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight518.7
XLogP36.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Exact Mass518.27154764
Monoisotopic Mass518.27154764
Topological Polar Surface Area98.4 Ų
Heavy Atom Count37
Formal Charge0
Complexity769
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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