Enzalutamide carboxylic acid

CAT: 0013-GTR19167197-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19167197-01Size:1 mg

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Description

Enzalutamide carboxylic acid is a potent androgen receptor (AR) antagonist used in research. It is applied in both in vitro binding assays and in vivo xenograft studies to investigate prostate cancer mechanisms and therapeutic resistance.

CAS Number

1242137-15-0

Product Name Alternative

Castration-resistant, DrugMetabolite, Drug Metabolite, cancer, AndrogenReceptor, Androgen Receptor, androgen, metabolite, metastatic, inhibit, MDV3100 carboxylic acid, Inhibitor, Enzalutamide carboxylic acid, receptor, prostate

Field of Research

Metabolism Research, Pharmacology & Drug Discovery

Purity

97.88% (May vary between batches)

Solubility

10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (4.43 mM) ; DMSO:25 mg/mL (55.38 mM)

Smiles

CC1 (C) N (C (=S) N (C1=O) c1ccc (C#N) c (c1) C (F) (F) F) c1ccc (C (O) =O) c (F) c1

Molecular Formula

C20H13F4N3O3S

Molecular Weight

451.39

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Enzalutamide carboxylic acid

CAS Number	1242137-15-0
PubChem CID	46898522
IUPAC Name	4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoic acid
Molecular Formula	C20H13F4N3O3S
Molecular Weight	451.4
XLogP	3.9
Topological Polar Surface Area	117
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Heavy Atom Count	31
Formal Charge	0
Complexity	824

SMILES

CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)O)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C

InChI

InChI=1S/C20H13F4N3O3S/c1-19(2)17(30)26(11-4-3-10(9-25)14(7-11)20(22,23)24)18(31)27(19)12-5-6-13(16(28)29)15(21)8-12/h3-8H,1-2H3,(H,28,29)

InChIKey

MECDPCCFIDQBBP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1242137-15-0

CID: 46898522

Formula: C20H13F4N3O3S

MW: 451.4

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	451.4
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Exact Mass	451.06137511
Monoisotopic Mass	451.06137511
Topological Polar Surface Area	117 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	824
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Enzalutamide carboxylic acid

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