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JNJ-54119936

CAT: 0804-HY-148237Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-148237Size:1 Each
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Description
JNJ-54119936, a chemical probe, is a RORγ (RORc) inverse agonist (Kd=5.3 nM) [1][2].
CAS Number
1599531-55-1
UNSPSC
12352005
Target
ROR
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease; Vitamin D Related/Nuclear Receptor
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/jnj-54119936.html
Solubility
10 mM in DMSO
Smiles
O[C@@](C1CCN(CC1)C(C)=O)(C2=CC=CC=C2)C3=CC4=C(N=C(C(CC5=CC=C(N6C=CC=N6)C=C5)=C4Cl)OC)C=C3
Molecular Formula
C34H33ClN4O3
Molecular Weight
581.10
References & Citations
[1]Barbay JK, et al. 6-Substituted quinolines as RORγt inverse agonists. Bioorg Med Chem Lett. 2017 Dec 1;27 (23) :5277-5283.|[2]https://www.sgc-ffm.uni-frankfurt.de/#!specificprobeoverview/JNJ-54119936
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

CID 162677478
CAS Number1599531-55-1
PubChem CID162677478
IUPAC Name1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone
Molecular FormulaC34H33ClN4O3
Molecular Weight581.1
XLogP5.9
Topological Polar Surface Area80.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count42
Formal Charge0
Complexity888
SMILES
CC(=O)N1CCC(CC1)[C@](C2=CC=CC=C2)(C3=CC4=C(C=C3)N=C(C(=C4Cl)CC5=CC=C(C=C5)N6C=CC=N6)OC)O
InChI
InChI=1S/C34H33ClN4O3/c1-23(40)38-19-15-26(16-20-38)34(41,25-7-4-3-5-8-25)27-11-14-31-29(22-27)32(35)30(33(37-31)42-2)21-24-9-12-28(13-10-24)39-18-6-17-36-39/h3-14,17-18,22,26,41H,15-16,19-21H2,1-2H3/t34-/m1/s1
InChIKey
QBIGUDRHHJTXKG-UUWRZZSWSA-N
Chemical Structure
2D Structure
2D structure of CID 162677478
CAS: 1599531-55-1
CID: 162677478
Formula: C34H33ClN4O3
MW: 581.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight581.1
XLogP35.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass580.2241186
Monoisotopic Mass580.2241186
Topological Polar Surface Area80.5 Ų
Heavy Atom Count42
Formal Charge0
Complexity888
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

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