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Retezorogant

CAT: 0013-GTR19186367-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19186367-01Size:25 mg
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Description
Retezorogant is a potent and selective small molecule antagonist of the nuclear receptor RORγ. It is a valuable research tool for investigating Th17 cell biology, autoimmune diseases, and cancer in both in vitro and in vivo experimental models.
CAS Number
1950570-48-5
Field of Research
Metabolism Research
Smiles
C[C@@]1 (C (C (C) C) =CN (CCC (O) =O) C (=O) N1) C2=CC (Cl) =C (CCC (C) (C) C) C=C2
Molecular Formula
C23H33ClN2O3
Molecular Weight
420.97
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Retezorogant

Retezorogant is a small molecule drug. The usage of the INN stem '-rogant' in the name indicates that Retezorogant is a retinoic acid receptor-related orphan receptor gamma (RORY) antagonist and inverse agonist. Retezorogant has a monoisotopic molecular weight of 420.22 Da.

CAS Number1950570-48-5
PubChem CID121454434
IUPAC Name3-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
Molecular FormulaC23H33ClN2O3
Molecular Weight421.0
XLogP4.8
Topological Polar Surface Area69.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Heavy Atom Count29
Formal Charge0
Complexity641
SMILES
CC(C)C1=CN(C(=O)N[C@@]1(C)C2=CC(=C(C=C2)CCC(C)(C)C)Cl)CCC(=O)O
InChI
InChI=1S/C23H33ClN2O3/c1-15(2)18-14-26(12-10-20(27)28)21(29)25-23(18,6)17-8-7-16(19(24)13-17)9-11-22(3,4)5/h7-8,13-15H,9-12H2,1-6H3,(H,25,29)(H,27,28)/t23-/m0/s1
InChIKey
NVHZEOLMCJUIID-QHCPKHFHSA-N
Chemical Structure
2D Structure
2D structure of Retezorogant
CAS: 1950570-48-5
CID: 121454434
Formula: C23H33ClN2O3
MW: 421.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight421.0
XLogP34.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Exact Mass420.2179706
Monoisotopic Mass420.2179706
Topological Polar Surface Area69.6 Ų
Heavy Atom Count29
Formal Charge0
Complexity641
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5804930Retezorogant

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