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Enpatoran Hydrochloride

CAT: 0957-S9931-25mgSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0957-S9931-25mgSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2101945-93-9
Synonyms
M5049 hydrochloride
Target
TLR
Applications
Immunology & Inflammation
Molecular Formula
C16H15F3N4.ClH
Additionnal Information
Enpatoran (M5049) hydrochloride is a potent, orally active, and dual TLR7/8 inhibitor with IC50s of 11.1 nM and 24.1 nM, respectively, in HEK293 cells.
Storage Conditions
3 years -20°C powder

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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