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RORγt modulator 3

CAT: 0931-T63609-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T63609-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2230877-38-8
Target
Others, ROR
Related Pathways
Metabolism, Others
Bioactivity
RORγt modulator 3 is a modulator of retinol-related orphan receptor γt (RORγt) and can be used to study RORγt-mediated diseases such as pain, COPD, inflammation, asthma, colitis, multiple sclerosis, rheumatoid arthritis, psoriasis, neurodegenerative diseases and cancer.
Smiles
ClC1=C([C@H]2N(CCOC2)C3=CC=C(C(NCC4=CC=C(S(CC)(=O)=O)C=C4)=O)C=N3)C=CC(F)=C1
Molecular Formula
C25H25ClFN3O4S
Molecular Weight
518
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

ROR|At modulator 3
CAS Number2230877-38-8
PubChem CID164516810
IUPAC Name6-[(3R)-3-(2-chloro-4-fluorophenyl)morpholin-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide
Molecular FormulaC25H25ClFN3O4S
Molecular Weight518.0
XLogP3.6
Topological Polar Surface Area97
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity805
SMILES
CCS(=O)(=O)C1=CC=C(C=C1)CNC(=O)C2=CN=C(C=C2)N3CCOC[C@H]3C4=C(C=C(C=C4)F)Cl
InChI
InChI=1S/C25H25ClFN3O4S/c1-2-35(32,33)20-7-3-17(4-8-20)14-29-25(31)18-5-10-24(28-15-18)30-11-12-34-16-23(30)21-9-6-19(27)13-22(21)26/h3-10,13,15,23H,2,11-12,14,16H2,1H3,(H,29,31)/t23-/m0/s1
InChIKey
LVVSOXAOIFQOIB-QHCPKHFHSA-N
Chemical Structure
2D Structure
2D structure of ROR|At modulator 3
CAS: 2230877-38-8
CID: 164516810
Formula: C25H25ClFN3O4S
MW: 518.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight518.0
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass517.1238333
Monoisotopic Mass517.1238333
Topological Polar Surface Area97 Ų
Heavy Atom Count35
Formal Charge0
Complexity805
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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