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Keap1-IN-2

CAT: 0013-GTR19263464-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19263464-02Size:50 mg
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Description
Keap1-IN-2 (Compound 164) is an inhibitor of KEAP1 with an IC50 of 2 nM. It indirectly activates Nrf2 by blocking KEAP1, thereby enhancing cellular antioxidant capacity. By preventing KEAP1-mediated degradation of Nrf2, Keap1-IN-2 promotes the accumulation and nuclear translocation of Nrf2. This compound is used in research on diseases related to oxidative stress, such as inflammatory bowel disease, Crohn's disease, and ulcerative colitis, which are immune-related conditions.
CAS Number
3066895-41-5
Field of Research
Cancer Biology, Immunology & Inflammation
Smiles
C (C) (=O) N1[C@@H] (CN (C (C=C) =O) C[C@H]1C) C=2C=C (N=C (Cl) C2) C=3C=C (C (NC) =O) N=CN3
Molecular Formula
C21H23ClN6O3
Molecular Weight
442.90
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

6-[4-[(2R,6R)-1-acetyl-6-methyl-4-prop-2-enoylpiperazin-2-yl]-6-chloro-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CAS Number3066895-41-5
PubChem CID176126726
IUPAC Name6-[4-[(2R,6R)-1-acetyl-6-methyl-4-prop-2-enoylpiperazin-2-yl]-6-chloro-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
Molecular FormulaC21H23ClN6O3
Molecular Weight442.9
XLogP1
Topological Polar Surface Area108
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity707
SMILES
C[C@@H]1CN(C[C@H](N1C(=O)C)C2=CC(=NC(=C2)Cl)C3=CC(=NC=N3)C(=O)NC)C(=O)C=C
InChI
InChI=1S/C21H23ClN6O3/c1-5-20(30)27-9-12(2)28(13(3)29)18(10-27)14-6-16(26-19(22)7-14)15-8-17(21(31)23-4)25-11-24-15/h5-8,11-12,18H,1,9-10H2,2-4H3,(H,23,31)/t12-,18+/m1/s1
InChIKey
LFACUFPMARNBSP-XIKOKIGWSA-N
Chemical Structure
2D Structure
2D structure of 6-[4-[(2R,6R)-1-acetyl-6-methyl-4-prop-2-enoylpiperazin-2-yl]-6-chloro-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CAS: 3066895-41-5
CID: 176126726
Formula: C21H23ClN6O3
MW: 442.9
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight442.9
XLogP31
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass442.1520163
Monoisotopic Mass442.1520163
Topological Polar Surface Area108 Ų
Heavy Atom Count31
Formal Charge0
Complexity707
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes