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Chemical structure of HRS-4642

GC75688

HRS-4642

Also known as 5-ethyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol

HRS-4642 is a selective KRAS(G12D) inhibitor (Kd=0·083 nM) with anti-cancer activity

ChemicalCAS2836263-09-1MW632.68FormulaC34H35F3N6O3
CAS number
2836263-09-1
Molecular weight
632.68
Formula
C34H35F3N6O3
Solubility
DMSO： ≥ 100 mg/mL (158·06 mM)
InChIKey
XLWBILUNGOIIFR-OWBPVYLJSA-N
Catalogue number
GC75688
Brand
GLPBIO
Computed properties PubChem CID 171853615 · XLogP 4.9 · TPSA 95.9 Ų · H-bond donors 2
XLogP
4.9
TPSA
95.9 Ų
H-bond donors
2
H-bond acceptors
12
Rotatable bonds
5
Heavy atoms
46

SMILES CCC1=C(C=CC2=CC(=CC(=C21)C3=C(C4=C5C(=NC(=N4)OC[C@@]67CCCN6C[C@@H](C7)F)N8C[C@H]9CC[C@@H]([C@H]8COC5=N3)N9)F)O)F

Computed descriptors from PubChem (CID 171853615), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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