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N-desmethyl Enzalutamide

CAT: 0931-T19450-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T19450-01Size:2 mg
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CAS Number
1242137-16-1
Target
Androgen Receptor
Related Pathways
Endocrinology/Hormones
Purity
0.9974
Bioactivity
N-desmethyl Enzalutamide (N-desmethyl MDV 3100) is the active Enzalutamide metabolite.It is the active metabolite of Enzalutamide. N-desmethyl Enzalutamide demonstrates primary and secondary pharmacodynamics of similar potency to Enzalutamide and circulates at approximately the same plasma concentrations as enzalutamide.
Smiles
CC1(C)N(C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F)c1ccc(C(N)=O)c(F)c1
Molecular Formula
C20H14F4N4O2S
Molecular Weight
450.41
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-Desmethylenzalutamide

N-desmethylenzalutamide is a benzamide obtained by formal condensation of the carboxy group of 4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl}-2-fluorobenzoic acid with ammonia. It has a role as an androgen antagonist and an antineoplastic agent. It is a nitrile, a member of benzamides, a thiocarbonyl compound, an imidazolidinone, a member of (trifluoromethyl)benzenes and a member of monofluorobenzenes.

CAS Number1242137-16-1
PubChem CID70678916
IUPAC Name4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide
Molecular FormulaC20H14F4N4O2S
Molecular Weight450.4
XLogP3.2
Topological Polar Surface Area123
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity824
SMILES
CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)N)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C
InChI
InChI=1S/C20H14F4N4O2S/c1-19(2)17(30)27(11-4-3-10(9-25)14(7-11)20(22,23)24)18(31)28(19)12-5-6-13(16(26)29)15(21)8-12/h3-8H,1-2H3,(H2,26,29)
InChIKey
JSFOGZGIBIQRPU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-Desmethylenzalutamide
CAS: 1242137-16-1
CID: 70678916
Formula: C20H14F4N4O2S
MW: 450.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight450.4
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass450.07735952
Monoisotopic Mass450.07735952
Topological Polar Surface Area123 Ų
Heavy Atom Count31
Formal Charge0
Complexity824
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
MBS3840124-01N-desMethyl EnzalutaMide
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