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RORγt modulator 4

CAT: 0931-T63124-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T63124-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2188177-73-1
Target
Others, ROR
Related Pathways
Metabolism, Others
Bioactivity
RORγt modulator 4 is a RORγt modulator that regulates IL-17A production in mouse spleen-derived cells.
Smiles
CC1=CC(N2C=3C(=NC(C(NCC4=CC=C(S(C)(=O)=O)C=C4)=O)=CC3)OCC2)=CC(=C1)C5CC5
Molecular Formula
C26H27N3O4S
Molecular Weight
477.58
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

ROR|At modulator 4
CAS Number2188177-73-1
PubChem CID153993709
IUPAC Name1-(3-cyclopropyl-5-methylphenyl)-N-[(4-methylsulfonylphenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide
Molecular FormulaC26H27N3O4S
Molecular Weight477.6
XLogP4.2
Topological Polar Surface Area97
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity818
SMILES
CC1=CC(=CC(=C1)N2CCOC3=C2C=CC(=N3)C(=O)NCC4=CC=C(C=C4)S(=O)(=O)C)C5CC5
InChI
InChI=1S/C26H27N3O4S/c1-17-13-20(19-5-6-19)15-21(14-17)29-11-12-33-26-24(29)10-9-23(28-26)25(30)27-16-18-3-7-22(8-4-18)34(2,31)32/h3-4,7-10,13-15,19H,5-6,11-12,16H2,1-2H3,(H,27,30)
InChIKey
OOUKMINLJXAGGH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ROR|At modulator 4
CAS: 2188177-73-1
CID: 153993709
Formula: C26H27N3O4S
MW: 477.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight477.6
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass477.17222752
Monoisotopic Mass477.17222752
Topological Polar Surface Area97 Ų
Heavy Atom Count34
Formal Charge0
Complexity818
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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