JNJ-61803534

CAT: 0804-HY-139780-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-139780-01Size:5 mg

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Description

JNJ-61803534 is a potent and orally active RORγt inverse agonist with an IC50 of 9.6 nM. JNJ-61803534 has anti-inflammatory activity. JNJ-61803534 inhibits IL-17A production in human CD4+ T cells under Th17 differentiation conditions[1].

CAS Number

1917306-14-9

UNSPSC

12352005

Target

ROR

Type

Reference compound

Related Pathways

Metabolic Enzyme/Protease; Vitamin D Related/Nuclear Receptor

Applications

COVID-19-immunoregulation

Field of Research

Inflammation/Immunology

Assay Protocol

https://www.medchemexpress.com/jnj-61803534.html

Concentration

10mM

Purity

99.84

Solubility

DMSO : 300 mg/mL (ultrasonic)

Smiles

O=C(C1=NC(C(N2[C@H](C)CCC2)=O)=C(C3=CC=C(C(C(F)(F)F)(O)C(F)(F)F)C(Cl)=C3Cl)S1)NCC(C)(O)C

Molecular Formula

C23H23Cl2F6N3O4S

Molecular Weight

622.41

References & Citations

[1]Xue X, et al. Preclinical and clinical characterization of the RORγt inhibitor JNJ-61803534. Sci Rep. 2021 May 26;11 (1) :11066.

Shipping Conditions

Room Temperature

Storage Conditions

-20°C, 3 years; 4°C, 2 years (Powder)

Scientific Category

Reference compound1

Clinical Information

Phase 1

Isoform

RORγ

Chemical Information

CID 121303394

CAS Number	1917306-14-9
PubChem CID	121303394
IUPAC Name	5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
Molecular Formula	C23H23Cl2F6N3O4S
Molecular Weight	622.4
XLogP	5.3
Topological Polar Surface Area	131
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	6
Heavy Atom Count	39
Formal Charge	0
Complexity	913

SMILES

C[C@@H]1CCCN1C(=O)C2=C(SC(=N2)C(=O)NCC(C)(C)O)C3=C(C(=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O)Cl)Cl

InChI

InChI=1S/C23H23Cl2F6N3O4S/c1-10-5-4-8-34(10)19(36)15-16(39-18(33-15)17(35)32-9-20(2,3)37)11-6-7-12(14(25)13(11)24)21(38,22(26,27)28)23(29,30)31/h6-7,10,37-38H,4-5,8-9H2,1-3H3,(H,32,35)/t10-/m1/s1

InChIKey

ZQHVEGQHOKDZEN-SNVBAGLBSA-N

Chemical Structure

2D Structure

CAS: 1917306-14-9

CID: 121303394

Formula: C23H23Cl2F6N3O4S

MW: 622.4

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	622.4
XLogP3	5.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	6
Exact Mass	621.0690518
Monoisotopic Mass	621.0690518
Topological Polar Surface Area	131 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	913
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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JNJ-61803534

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