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K-Ras G12C-IN-2

CAT: 0804-HY-18605Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-18605Size:1 mg
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Description
K-Ras G12C-IN-2 is an irreversible covalent K-Ras G12C inhibitor.
CAS Number
1629267-75-9
UNSPSC
12352005
Target
Ras
Type
Reference compound
Related Pathways
GPCR/G Protein; MAPK/ERK Pathway
Applications
Neuroscience-Neuromodulation
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/K-Ras-G12C-IN-2.html
Purity
99.21
Solubility
DMSO : ≥ 22 mg/mL
Smiles
ClC1=C(C2CC2)C=C(NCC(N3CCN(C4CN(C(C=C)=O)C4)CC3)=O)C(O)=C1
Molecular Formula
C21H27ClN4O3
Molecular Weight
418.92
References & Citations
[1]Pingda Ren, et al. Covalent inhibitors of kras g12c. WO2014152588A1
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
K-Ras

Chemical Information

K-Ras G12C-IN-2
CAS Number1629267-75-9
PubChem CID86279948
IUPAC Name1-[3-[4-[2-(4-chloro-5-cyclopropyl-2-hydroxyanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
Molecular FormulaC21H27ClN4O3
Molecular Weight418.9
XLogP2.4
Topological Polar Surface Area76.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity629
SMILES
C=CC(=O)N1CC(C1)N2CCN(CC2)C(=O)CNC3=C(C=C(C(=C3)C4CC4)Cl)O
InChI
InChI=1S/C21H27ClN4O3/c1-2-20(28)26-12-15(13-26)24-5-7-25(8-6-24)21(29)11-23-18-9-16(14-3-4-14)17(22)10-19(18)27/h2,9-10,14-15,23,27H,1,3-8,11-13H2
InChIKey
LTHUJAPYGTUVMD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of K-Ras G12C-IN-2
CAS: 1629267-75-9
CID: 86279948
Formula: C21H27ClN4O3
MW: 418.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.9
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass418.1771684
Monoisotopic Mass418.1771684
Topological Polar Surface Area76.1 Ų
Heavy Atom Count29
Formal Charge0
Complexity629
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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GTR19206268-01K-Ras G12C-IN-2
A20936-5K-Ras G12C-IN-2 5mg
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A20936-10K-Ras G12C-IN-2 10mg
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