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Enpatoran hydrochloride

CAT: 1410-M34931-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:1410-M34931-01Size:2 mg
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Description
Enpatoran (M5049) hydrochloride is a potent, orally active dual inhibitor of TLR7/8 with IC50 values of 11.1 nM and 24.1 nM in HEK293 cells, respectively. This compound specifically inhibits TLR7 and TLR8 without affecting TLR3, TLR4, or TLR9, and blocks both synthetic molecule ligands and natural endogenous RNA ligands. Enpatoran hydrochloride also exhibits excellent pharmacokinetic properties in vivo, making it a valuable tool for studying and modulating innate and adaptive autoimmunity.
CAS Number
2101945-93-9
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
356.78
Molecular Formula
C16H16ClF3N4
Notes
Research use only, not for human use.
Receptor
Others

Chemical Information

Enpatoran hydrochloride
CAS Number2101945-93-9
PubChem CID129241087
IUPAC Name5-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;hydrochloride
Molecular FormulaC16H16ClF3N4
Molecular Weight356.77
Topological Polar Surface Area65.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Heavy Atom Count24
Formal Charge0
Complexity472
SMILES
C1[C@@H](CN(C[C@@H]1N)C2=C3C=CC=NC3=C(C=C2)C#N)C(F)(F)F.Cl
InChI
InChI=1S/C16H15F3N4.ClH/c17-16(18,19)11-6-12(21)9-23(8-11)14-4-3-10(7-20)15-13(14)2-1-5-22-15;/h1-5,11-12H,6,8-9,21H2;1H/t11-,12+;/m0./s1
InChIKey
OHYZGHQWGHDMRP-ZVWHLABXSA-N
Chemical Structure
2D Structure
2D structure of Enpatoran hydrochloride
CAS: 2101945-93-9
CID: 129241087
Formula: C16H16ClF3N4
MW: 356.77
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight356.77
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass356.1015587
Monoisotopic Mass356.1015587
Topological Polar Surface Area65.9 Ų
Heavy Atom Count24
Formal Charge0
Complexity472
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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