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RORγt Inverse agonist 3

CAT: 0931-T12752-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T12752-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2364429-77-4
Target
Others, ROR
Related Pathways
Others, Metabolism
Bioactivity
RORγt Inverse Agonist 3 is a potent, selective, and orally active inverse agonist of RORγ with EC50 values of 0.22 μM for hRORγ and 0.15 μM for RORγt (human IL-17 cells), respectively.
Smiles
CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccc3c(cc(nc23)C(C)C)-c2cncn2C)c1Cl
Molecular Formula
C29H31Cl2N5O4S
Molecular Weight
616.56
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

RORgammat Inverse agonist 3
CAS Number2364429-77-4
PubChem CID138454788
IUPAC Name(2S)-1-[2,4-dichloro-3-[[4-(3-methylimidazol-4-yl)-2-propan-2-ylquinolin-8-yl]oxymethyl]phenyl]sulfonyl-N-methylpyrrolidine-2-carboxamide
Molecular FormulaC29H31Cl2N5O4S
Molecular Weight616.6
XLogP4.8
Topological Polar Surface Area115
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity1020
SMILES
CC(C)C1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)N4CCC[C@H]4C(=O)NC)Cl)C(=C1)C5=CN=CN5C
InChI
InChI=1S/C29H31Cl2N5O4S/c1-17(2)22-13-19(24-14-33-16-35(24)4)18-7-5-9-25(28(18)34-22)40-15-20-21(30)10-11-26(27(20)31)41(38,39)36-12-6-8-23(36)29(37)32-3/h5,7,9-11,13-14,16-17,23H,6,8,12,15H2,1-4H3,(H,32,37)/t23-/m0/s1
InChIKey
LQMIVDIAZXZEPL-QHCPKHFHSA-N
Chemical Structure
2D Structure
2D structure of RORgammat Inverse agonist 3
CAS: 2364429-77-4
CID: 138454788
Formula: C29H31Cl2N5O4S
MW: 616.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight616.6
XLogP34.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass615.1473810
Monoisotopic Mass615.1473810
Topological Polar Surface Area115 Ų
Heavy Atom Count41
Formal Charge0
Complexity1020
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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