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Chemical structure of Nonsteroidal aromatase inhibitor 1

GC73329

Nonsteroidal aromatase inhibitor 1

Also known as 4-[(6-but-2-ynoxy-1-benzofuran-2-yl)-(1,2,4-triazol-1-yl)methyl]benzonitrile

Nonsteroidal aromatase inhibitor 1 (Compound 13h) is a nonsteroidal aromatase (CYP19A1) inhibitor (IC50=0·09 nM)

ChemicalCAS3033282-93-5MW368.39FormulaC22H16N4O2
CAS number
3033282-93-5
Molecular weight
368.39
Formula
C22H16N4O2
Solubility
DMSO ： ≥ 100 mg/mL (271·45 mM)
InChIKey
VCZRCOBTYSEEQW-UHFFFAOYSA-N
Catalogue number
GC73329
Brand
GLPBIO
Computed properties PubChem CID 164887539 · XLogP 4 · TPSA 76.9 Ų · H-bond donors 0
XLogP
4
TPSA
76.9 Ų
H-bond donors
0
H-bond acceptors
5
Rotatable bonds
5
Heavy atoms
28

SMILES CC#CCOC1=CC2=C(C=C1)C=C(O2)C(C3=CC=C(C=C3)C#N)N4C=NC=N4

Computed descriptors from PubChem (CID 164887539), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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