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Chemical structure of K-Ras G12C-IN-4

GC62622

K-Ras G12C-IN-4

Also known as 2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

K-Ras G12C-IN-4, compound 1, is a potent Covalent Inhibitor of KRASG12C

ChemicalCAS2376328-55-9MW561.07FormulaC31H33ClN4O4
CAS number
2376328-55-9
Molecular weight
561.07
Formula
C31H33ClN4O4
Solubility
DMSO ： 62·5 mg/mL (111·39 mM; ultrasonic and warming and heat to 60°C)
InChIKey
JESBUJUEMLEHDQ-UHFFFAOYSA-N
Catalogue number
GC62622
Brand
GLPBIO
Computed properties PubChem CID 139600305 · XLogP 3.9 · TPSA 83.9 Ų · H-bond donors 1
XLogP
3.9
TPSA
83.9 Ų
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
7
Heavy atoms
40

SMILES CC1=CC(=CC2=C1N(C(=C2C(=O)N3CCC4=C(C3)C=CC=C4OC)C5CC5)CC(=O)NC6CN(C6)C(=O)C=C)Cl

Computed descriptors from PubChem (CID 139600305), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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