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Chemical structure of S29434

GC38451

S29434

Also known as N-[2-(5-methoxy-1,6,11-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-8-yl)ethyl]furan-2-carboxamide

S29434 (NMDPEF) is a potent, competitive, selective and cell-permeable inhibitor of quinone reductase 2 (QR2), with IC50s ranging from 5 to 16 nM for human QR2 at different organizational levels, and has good selectivity for QR2 over QR1

ChemicalCAS874484-20-5MW374.39FormulaC21H18N4O3
CAS number
874484-20-5
Molecular weight
374.39
Formula
C21H18N4O3
Solubility
DMSO： 19·29 mg/mL (51·52 mM); Water： ＜ 0·1 mg/mL (insoluble)
InChIKey
XJIUMLVQBQKCJA-UHFFFAOYSA-N
Catalogue number
GC38451
Brand
GLPBIO
Computed properties PubChem CID 46861897 · XLogP 2.3 · TPSA 82.2 Ų · H-bond donors 1
XLogP
2.3
TPSA
82.2 Ų
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
5
Heavy atoms
28

SMILES COC1=NC2=C(C=C1)N3CC4=C(C3=C2CCNC(=O)C5=CC=CO5)N=CC=C4

Computed descriptors from PubChem (CID 46861897), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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