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KRASG12C IN-15

CAT: 0931-T205541-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T205541-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2768868-14-8
Target
ERK, Ras
Related Pathways
MAPK, GPCR/G Protein
Bioactivity
KRASG12C IN-15 (Compound 21) is an orally active KRASG12C inhibitor that effectively blocks SOS1-mediated GDP/GTP exchange with an IC50 of 19 nM. It inhibits ERK phosphorylation with an IC50 of 0.051 μM and reduces the viability of KRASG12C mutant MIA PaCa-2 cells with an IC50 of 0.023 μM. Additionally, KRASG12C IN-15 demonstrates antitumor activity in a MIA PaCa-2 xenograft mouse model.
Smiles
FC=1C(=C2C([C@]3(C(C)(C)[C@@](C2)(C3)[H])[H])=NC1N4CC5(CC4)CN(C(C=C)=O)C5)C=6C7=C(C=C(O)C6)C=CC=C7
Molecular Formula
C31H32FN3O2
Molecular Weight
497.603
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

US20240059703, Example 14-76
CAS Number2768868-14-8
PubChem CID167037519
IUPAC Name1-[7-[(1R,9R)-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
Molecular FormulaC31H32FN3O2
Molecular Weight497.6
XLogP5.7
Topological Polar Surface Area56.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count37
Formal Charge0
Complexity933
SMILES
CC1([C@@H]2C[C@H]1C3=NC(=C(C(=C3C2)C4=CC(=CC5=CC=CC=C54)O)F)N6CCC7(C6)CN(C7)C(=O)C=C)C
InChI
InChI=1S/C31H32FN3O2/c1-4-25(37)35-16-31(17-35)9-10-34(15-31)29-27(32)26(22-14-20(36)11-18-7-5-6-8-21(18)22)23-12-19-13-24(28(23)33-29)30(19,2)3/h4-8,11,14,19,24,36H,1,9-10,12-13,15-17H2,2-3H3/t19-,24-/m0/s1
InChIKey
OODLIPAMTKJYFP-CYFREDJKSA-N
Chemical Structure
2D Structure
2D structure of US20240059703, Example 14-76
CAS: 2768868-14-8
CID: 167037519
Formula: C31H32FN3O2
MW: 497.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight497.6
XLogP35.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass497.24785543
Monoisotopic Mass497.24785543
Topological Polar Surface Area56.7 Ų
Heavy Atom Count37
Formal Charge0
Complexity933
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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