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Izumerogant

CAT: 0013-GTR19210320-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210320-02Size:50 mg
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Description
Izumerogant is a potent and selective inverse agonist of the nuclear receptor RORγ. This small molecule is a valuable research tool for investigating Th17 cell biology, autoimmune diseases, and inflammation in both cellular and animal models.
CAS Number
2299252-72-3
Field of Research
Metabolism Research
Smiles
C (F) (F) (F) C1=C (C2=C (C (=NO2) C3=C (Cl) C=CC=C3F) C=4N=CC=CN4) C=NN1CCC (C) (C) O
Molecular Formula
C22H18ClF4N5O2
Molecular Weight
495.86
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Izumerogant

Izumerogant is a small molecule drug. The usage of the INN stem '-rogant' in the name indicates that Izumerogant is a retinoic acid receptor-related orphan receptor gamma (RORY) antagonist and inverse agonist. Izumerogant has a monoisotopic molecular weight of 495.11 Da.

CAS Number2299252-72-3
PubChem CID154695807
IUPAC Name4-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
Molecular FormulaC22H18ClF4N5O2
Molecular Weight495.9
XLogP3.8
Topological Polar Surface Area89.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity684
SMILES
CC(C)(CCN1C(=C(C=N1)C2=C(C(=NO2)C3=C(C=CC=C3Cl)F)C4=NC=CC=N4)C(F)(F)F)O
InChI
InChI=1S/C22H18ClF4N5O2/c1-21(2,33)7-10-32-19(22(25,26)27)12(11-30-32)18-16(20-28-8-4-9-29-20)17(31-34-18)15-13(23)5-3-6-14(15)24/h3-6,8-9,11,33H,7,10H2,1-2H3
InChIKey
MRJLIFZIFUEXQG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Izumerogant
CAS: 2299252-72-3
CID: 154695807
Formula: C22H18ClF4N5O2
MW: 495.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight495.9
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass495.1085152
Monoisotopic Mass495.1085152
Topological Polar Surface Area89.9 Ų
Heavy Atom Count34
Formal Charge0
Complexity684
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

Alternative Products

CatalogName
MBS5812241Izumerogant

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