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KRASG12C IN-19

CAT: 0013-GTR19274329-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19274329-01Size:10 mg
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Description
KRASG12C IN-19 is a selective inhibitor of KRASG12C. It exhibits 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 inhibits downstream ERK phosphorylation (IC50= 24.06 nM) . It shows no significant inhibitory activity on KRASG12V and KRASG12D mutant cancer cells (PANC 1, Panc 03.27, AsPC 1, and GP2d cells) with IC50 values greater than 10,000 nM. KRASG12C IN-19 rapidly forms a covalent bond with KRASG12V-GDP, leading to dose-dependent inhibition of the downstream KRAS pathway. This compound is suitable for research on KRASG12C-driven cancers, including non-small cell lung cancer, pancreatic cancer, and colorectal cancer.
CAS Number
2915282-32-3
Smiles
O=C1N (C=2C (=NC=NC2C3CC3) C4CC4) C=5C (C (=N1) N6[C@@H] (C) CN (C (C=C) =O) [C@H] (C) C6) =CC (C#N) =C (N5) C7=C (F) C=CC=C7
Molecular Formula
C33H31FN8O2
Molecular Weight
590.66
Storage Conditions
-20°C
Notes
For research use only.

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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