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KRAS G12D-IN-34

CAT: 0804-HY-179414Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-179414Size:1 Each
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Description
KRAS G12D-IN-34 (Compound 13) is a KRAS (G12D) inhibitor with IC50 values for KRAS (G12D) and KRAS (WT) of 1.05 nM and 1.59 μM respectively. KRAS G12D-IN-34 can be used for research on non-small cell lung cancer[1].
CAS Number
3102130-17-3
UNSPSC
12352005
Target
Ras
Related Pathways
GPCR/G Protein; MAPK/ERK Pathway
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Smiles
CC1=C(C(N)=CC(C2=NC3=C(C(NCC4=CN=CC=C4)=C2F)C(N5[C@H]([C@@H](O3)C)[C@H](CC6)N[C@H]6C5)=O)=C1C(F)(F)F)F
Molecular Formula
C28H27F5N6O2
Molecular Weight
574.54
References & Citations
[1]Renner AC, Kargbo RB. Dual-State KRAS G12C Inhibitors as Emerging Therapeutics for Brain and Lung Metastases. ACS Medicinal Chemistry Letters. 2025 Nov 10.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
K-Ras

Chemical Information

(1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-(pyridin-3-ylmethylamino)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
CAS Number3102130-17-3
PubChem CID178421125
IUPAC Name(1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-(pyridin-3-ylmethylamino)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
Molecular FormulaC28H27F5N6O2
Molecular Weight574.5
XLogP4.2
Topological Polar Surface Area105
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Heavy Atom Count41
Formal Charge0
Complexity961
SMILES
C[C@H]1[C@@H]2[C@@H]3CC[C@@H](N3)CN2C(=O)C4=C(C(=C(N=C4O1)C5=CC(=C(C(=C5C(F)(F)F)C)F)N)F)NCC6=CN=CC=C6
InChI
InChI=1S/C28H27F5N6O2/c1-12-20(28(31,32)33)16(8-17(34)21(12)29)23-22(30)24(36-10-14-4-3-7-35-9-14)19-26(38-23)41-13(2)25-18-6-5-15(37-18)11-39(25)27(19)40/h3-4,7-9,13,15,18,25,37H,5-6,10-11,34H2,1-2H3,(H,36,38)/t13-,15+,18-,25+/m0/s1
InChIKey
DTQYYLFNNCENIH-XDCXBFBSSA-N
Chemical Structure
2D Structure
2D structure of (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-(pyridin-3-ylmethylamino)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
CAS: 3102130-17-3
CID: 178421125
Formula: C28H27F5N6O2
MW: 574.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight574.5
XLogP34.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Exact Mass574.21156494
Monoisotopic Mass574.21156494
Topological Polar Surface Area105 Ų
Heavy Atom Count41
Formal Charge0
Complexity961
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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