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KRASG12C IN-19

CAT: 0804-HY-179484Size: 1 EachDry Ice: NoHazardous: No
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Description
KRASG12C IN-19 is a selective and orally active KRASG12C inhibitor. KRASG12C IN-19 exerts potent antiproliferative activity against the KRASG12C-mutant non small cell lung cancer (NSCLC) cell line H358 with an IC50 of 7.6 nM, and effectively suppresses downstream ERK phosphorylation (IC50 = 24.06 nM) . KRASG12C IN 19 has no significant inhibitory activity against KRASG12V and KRASG12D-mutant cancer cells (PANC 1, Panc, AsPC 1, and GP2d cells) with IC50 > 10,000 nM. KRASG12C IN-19 rapidly forms a covalent bond with KRASG12V-GDP, leading to dose-dependent inhibition of the downstream KRAS pathway. KRASG12C IN 19 can be employed for research in KRASG12C driven cancers, including non small cell lung cancer, pancreatic cancer, and colorectal cancer[1].
CAS Number
2915282-32-3
UNSPSC
12352005
Target
ERK; Reactive Oxygen Species (ROS)
Related Pathways
Immunology/Inflammation; MAPK/ERK Pathway; Metabolic Enzyme/Protease; NF-κB; Stem Cell/Wnt
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Smiles
C=CC(N1C[C@@H](N(C[C@H]1C)C2=NC(N(C3=C2C=C(C(C4=CC=CC=C4F)=N3)C#N)C5=C(N=CN=C5C6CC6)C7CC7)=O)C)=O
Molecular Formula
C33H31FN8O2
Molecular Weight
590.65
References & Citations
[1]Fang Yang, et al.Design, synthesis and evaluation of 1,2-dihydropyrido[2,3-d]pyrimidine-6‑carbonitrile derivatives as novel covalent inhibitors for the treatment of KRASG12C-mutant NSCLC, Bioorganic Chemistry
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
ERK

Chemical Information

1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CAS Number2915282-32-3
PubChem CID167440865
IUPAC Name1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
Molecular FormulaC33H31FN8O2
Molecular Weight590.6
XLogP3.3
Topological Polar Surface Area119
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count44
Formal Charge0
Complexity1210
SMILES
C[C@@H]1CN([C@H](CN1C(=O)C=C)C)C2=NC(=O)N(C3=C2C=C(C(=N3)C4=CC=CC=C4F)C#N)C5=C(N=CN=C5C6CC6)C7CC7
InChI
InChI=1S/C33H31FN8O2/c1-4-26(43)40-15-19(3)41(16-18(40)2)31-24-13-22(14-35)27(23-7-5-6-8-25(23)34)38-32(24)42(33(44)39-31)30-28(20-9-10-20)36-17-37-29(30)21-11-12-21/h4-8,13,17-21H,1,9-12,15-16H2,2-3H3/t18-,19+/m1/s1
InChIKey
HFJFMYQDJZHZEK-MOPGFXCFSA-N
Chemical Structure
2D Structure
2D structure of 1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CAS: 2915282-32-3
CID: 167440865
Formula: C33H31FN8O2
MW: 590.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight590.6
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass590.25540042
Monoisotopic Mass590.25540042
Topological Polar Surface Area119 Ų
Heavy Atom Count44
Formal Charge0
Complexity1210
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

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