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NR1H4 activator 1

CAT: 0804-HY-125996Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-125996Size:1 Each
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Description
NR1H4 activator 1 is a potent and selective Famesoid X Receptor (FXR) agonist, extracted from patent WO2018152171A1, example 4. NR1H4 activator 1 shows strong FXR agonistic potency with a EC50 value of 1 nM in a Human FXR (NR1H4) Assay. NR1H4 activator 1 has the potential for treatment of gastrointestinal disease[1].
CAS Number
2242855-68-9
UNSPSC
12352005
Target
FXR
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/nr1h4-activator-1.html
Solubility
10 mM in DMSO
Smiles
C[C@@]12[C@@H]([C@H](C)COC(NS(=O)(C3=CC=C(OC(C)C)C=C3)=O)=O)CC[C@@]1([H])[C@]4([H])[C@H](O)[C@H](CC)[C@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC2
Molecular Formula
C34H53NO7S
Molecular Weight
619.85
References & Citations
[1]Guoqiang Wang, et al. Bile acid derivatives as fxr agonists and methods of use thereof. Patent WO2018152171A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

NR1H4 activator 1
CAS Number2242855-68-9
PubChem CID140899599
IUPAC Name[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-(4-propan-2-yloxyphenyl)sulfonylcarbamate
Molecular FormulaC34H53NO7S
Molecular Weight619.9
XLogP7.5
Topological Polar Surface Area131
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count43
Formal Charge0
Complexity1080
SMILES
CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)COC(=O)NS(=O)(=O)C5=CC=C(C=C5)OC(C)C)C)C)O
InChI
InChI=1S/C34H53NO7S/c1-7-25-29-18-22(36)14-16-34(29,6)28-15-17-33(5)26(12-13-27(33)30(28)31(25)37)21(4)19-41-32(38)35-43(39,40)24-10-8-23(9-11-24)42-20(2)3/h8-11,20-22,25-31,36-37H,7,12-19H2,1-6H3,(H,35,38)/t21-,22-,25-,26-,27+,28+,29+,30+,31-,33-,34-/m1/s1
InChIKey
JLMRPDFFAJUPGE-YVBUYISXSA-N
Chemical Structure
2D Structure
2D structure of NR1H4 activator 1
CAS: 2242855-68-9
CID: 140899599
Formula: C34H53NO7S
MW: 619.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight619.9
XLogP37.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass619.35427420
Monoisotopic Mass619.35427420
Topological Polar Surface Area131 Ų
Heavy Atom Count43
Formal Charge0
Complexity1080
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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