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Chemical structure of Apalutamide-COOH

GC60590

Apalutamide-COOH

Also known as 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid

Apalutamide-COOH is a metabolite of Apalutamide· Apalutamide is a potent and competitive androgen receptor (AR) antagonist, binding AR with an IC50 of 16 nM

ChemicalCAS1332391-04-4MW464.39FormulaC20H12F4N4O3S
CAS number
1332391-04-4
Molecular weight
464.39
Formula
C20H12F4N4O3S
InChIKey
ICXCBGDFYFFSGX-UHFFFAOYSA-N
Catalogue number
GC60590
Brand
GLPBIO
Computed properties PubChem CID 86683488 · XLogP 3.2 · TPSA 130 Ų · H-bond donors 1
XLogP
3.2
TPSA
130 Ų
H-bond donors
1
H-bond acceptors
10
Rotatable bonds
3
Heavy atoms
32

SMILES C1CC2(C1)C(=O)N(C(=S)N2C3=CC(=C(C=C3)C(=O)O)F)C4=CC(=C(N=C4)C#N)C(F)(F)F

Computed descriptors from PubChem (CID 86683488), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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