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Chemical structure of O-Desmethyl Midostaurin

GC60274

O-Desmethyl Midostaurin

Also known as N-[(2S,3R,4R,6R)-3-hydroxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide

O-Desmethyl Midostaurin (CGP62221; O-Desmethyl PKC412) is the active metabolite of Midostaurin via cytochrome P450 liver enzyme metabolism· O-Desmethyl Midostaurin can be used as an indicator for Midostaurin metabolism in vivo· Midostaurin is a multi-targeted protein kinase inhibitor?with?IC50?ranging from 22-500 nM

ChemicalCAS740816-86-8MW556.61FormulaC34H28N4O4
CAS number
740816-86-8
Molecular weight
556.61
Formula
C34H28N4O4
InChIKey
PXOCRDZEEXVZQC-AFUPZKSLSA-N
Catalogue number
GC60274
Brand
GLPBIO
Computed properties PubChem CID 11261445 · XLogP 4.3 · TPSA 88.7 Ų · H-bond donors 2
XLogP
4.3
TPSA
88.7 Ų
H-bond donors
2
H-bond acceptors
4
Rotatable bonds
2
Heavy atoms
42

SMILES C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)O

Computed descriptors from PubChem (CID 11261445), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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