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RIP2 Kinase Inhibitor 4

CAT: 0013-GTR19189393-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189393-01Size:25 mg
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Description
RIP2 Kinase Inhibitor 4 is a potent and selective RIPK2 PROTAC degrader (pIC50 = 8) that suppresses TNF-α release. This compound is a valuable tool for studying NOD signaling in inflammatory and autoimmune disease research, applicable in both cellular and in vivo models.
CAS Number
2126803-41-4
Field of Research
Cell Biology, Pharmacology & Drug Discovery, Signal Transduction
Smiles
CN[C@@H] (C) C (=O) N[C@H] (C (=O) N1C[C@H] (C[C@H]1C (=O) Nc1c (F) cccc1F) NC (=O) c1cnc (cn1) N1CCN (CCCOc2cc3ncnc (Nc4n[nH]c (C) c4C) c3cc2S (=O) (=O) C (C) (C) C) CC1) C (C) (C) C |@@:70|
Molecular Formula
C50H66F2N14O7S
Molecular Weight
1045.23
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

RIP2 Kinase Inhibitor 4
CAS Number2126803-41-4
PubChem CID134496515
IUPAC Name5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]pyrazine-2-carboxamide
Molecular FormulaC50H66F2N14O7S
Molecular Weight1045.2
XLogP4.7
Topological Polar Surface Area270
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count19
Heavy Atom Count74
Formal Charge0
Complexity2010
SMILES
CC1=C(NN=C1NC2=NC=NC3=CC(=C(C=C32)S(=O)(=O)C(C)(C)C)OCCCN4CCN(CC4)C5=NC=C(N=C5)C(=O)N[C@H]6C[C@H](N(C6)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C)NC)C(=O)NC7=C(C=CC=C7F)F)C
InChI
InChI=1S/C50H66F2N14O7S/c1-28-29(2)62-63-43(28)61-44-32-22-39(74(71,72)50(7,8)9)38(23-35(32)56-27-57-44)73-20-12-15-64-16-18-65(19-17-64)40-25-54-36(24-55-40)46(68)58-31-21-37(47(69)59-41-33(51)13-11-14-34(41)52)66(26-31)48(70)42(49(4,5)6)60-45(67)30(3)53-10/h11,13-14,22-25,27,30-31,37,42,53H,12,15-21,26H2,1-10H3,(H,58,68)(H,59,69)(H,60,67)(H2,56,57,61,62,63)/t30-,31-,37-,42+/m0/s1
InChIKey
CHNBEZLJAQUZEX-LFRONEFISA-N
Chemical Structure
2D Structure
2D structure of RIP2 Kinase Inhibitor 4
CAS: 2126803-41-4
CID: 134496515
Formula: C50H66F2N14O7S
MW: 1045.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1045.2
XLogP34.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count19
Exact Mass1044.49276800
Monoisotopic Mass1044.49276800
Topological Polar Surface Area270 Ų
Heavy Atom Count74
Formal Charge0
Complexity2010
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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