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Chemical structure of KRAS G12D inhibitor 1

GC62227

KRAS G12D inhibitor 1

Also known as 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

KRAS G12D inhibitor 1 (example 243) is a KRAS G12D inhibitor, with an IC50 of 0·8 nM for KRAS G12D-mediated ERK phosphorylation

ChemicalCAS2621928-43-4MW582.64FormulaC33H32F2N6O2
CAS number
2621928-43-4
Molecular weight
582.64
Formula
C33H32F2N6O2
Solubility
DMSO ： 55 mg/mL (94·40 mM; Need ultrasonic)
InChIKey
HQVNRYKTWPMSGZ-ADTQRWQWSA-N
Catalogue number
GC62227
Brand
GLPBIO
Computed properties PubChem CID 156125323 · XLogP 5.1 · TPSA 86.6 Ų · H-bond donors 2
XLogP
5.1
TPSA
86.6 Ų
H-bond donors
2
H-bond acceptors
10
Rotatable bonds
6
Heavy atoms
43

SMILES C#CC1=CC=CC2=CC(=CC(=C21)C3=NC=C4C(=C3F)N=C(N=C4N5CC6CCC(C5)N6)OC[C@@]78CCCN7C[C@@H](C8)F)O

Computed descriptors from PubChem (CID 156125323), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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