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RORγt inhibitor 1

CAT: 0013-GTR19189583Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189583Size:5 mg
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Description
RORγt inhibitor 1 is a potent and selective allosteric inhibitor of the RORγt nuclear receptor, exhibiting an IC50 of 1 nM. This small molecule is a valuable research tool for studying Th17 cell biology and has been utilized in both cellular assays and in vivo models of autoimmune and inflammatory diseases.
CAS Number
1561770-72-6
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
O[C@@H]1CN (CC[C@H]1C (O) =O) c1nn (C (=O) c2c (Cl) cccc2C2CC2) c2cccc (F) c12
Molecular Formula
C23H21ClFN3O4
Molecular Weight
457.89
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

ROR|At inhibitor 1
CAS Number1561770-72-6
PubChem CID72943563
IUPAC Name(3S,4R)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid
Molecular FormulaC23H21ClFN3O4
Molecular Weight457.9
XLogP4.8
Topological Polar Surface Area95.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity740
SMILES
C1CN(C[C@H]([C@@H]1C(=O)O)O)C2=NN(C3=C2C(=CC=C3)F)C(=O)C4=C(C=CC=C4Cl)C5CC5
InChI
InChI=1S/C23H21ClFN3O4/c24-15-4-1-3-13(12-7-8-12)19(15)22(30)28-17-6-2-5-16(25)20(17)21(26-28)27-10-9-14(23(31)32)18(29)11-27/h1-6,12,14,18,29H,7-11H2,(H,31,32)/t14-,18-/m1/s1
InChIKey
IBIKHMZPHNKTHM-RDTXWAMCSA-N
Chemical Structure
2D Structure
2D structure of ROR|At inhibitor 1
CAS: 1561770-72-6
CID: 72943563
Formula: C23H21ClFN3O4
MW: 457.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight457.9
XLogP34.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass457.1204620
Monoisotopic Mass457.1204620
Topological Polar Surface Area95.7 Ų
Heavy Atom Count32
Formal Charge0
Complexity740
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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