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Keap1-Nrf2-IN-23

CAT: 0804-HY-168161Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-168161Size:1 Each
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Description
Keap1-Nrf2-IN-23 (compound 56) is an inhibitor of the Keap1-Nrf2 PPI (IC50=16.0 nM) . Keap1-Nrf2-IN-23 binds to Keap1 with a Kd value of 3.07 nM. Keap1-Nrf2-IN-23 has oral activity[1].
CAS Number
2771115-65-0
UNSPSC
12352005
Target
Keap1-Nrf2
Type
Reference compound
Related Pathways
NF-κB
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/keap1-nrf2-in-23.html
Smiles
O=C(N1CC2=CC=CC(C(CC(O)=O)C3=CC(OC)=C(N(C)N=N4)C4=C3)=C2CC1)C5=C(Cl)C=C(OC(C)C)C=C5
Molecular Formula
C30H31ClN4O5
Molecular Weight
563.04
References & Citations
[1]Zeyu Shi, et al. Discovery of Propionic Acid Derivatives with a 5-THIQ Core as Potent and Orally Bioavailable Keap1-Nrf2 Protein-Protein Interaction Inhibitors for Acute Kidney Injury. J Med Chem. 2024 Oct 10.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

3-[2-(2-chloro-4-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
CAS Number2771115-65-0
PubChem CID163363814
IUPAC Name3-[2-(2-chloro-4-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
Molecular FormulaC30H31ClN4O5
Molecular Weight563.0
XLogP4.7
Topological Polar Surface Area107
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count40
Formal Charge0
Complexity894
SMILES
CC(C)OC1=CC(=C(C=C1)C(=O)N2CCC3=C(C2)C=CC=C3C(CC(=O)O)C4=CC5=C(C(=C4)OC)N(N=N5)C)Cl
InChI
InChI=1S/C30H31ClN4O5/c1-17(2)40-20-8-9-23(25(31)14-20)30(38)35-11-10-21-18(16-35)6-5-7-22(21)24(15-28(36)37)19-12-26-29(27(13-19)39-4)34(3)33-32-26/h5-9,12-14,17,24H,10-11,15-16H2,1-4H3,(H,36,37)
InChIKey
SDTVNLLENIZMBI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-[2-(2-chloro-4-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
CAS: 2771115-65-0
CID: 163363814
Formula: C30H31ClN4O5
MW: 563.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight563.0
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass562.1982978
Monoisotopic Mass562.1982978
Topological Polar Surface Area107 Ų
Heavy Atom Count40
Formal Charge0
Complexity894
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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