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Abiraterone acetate-d3

CAT: 0804-HY-75054S1Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-75054S1Size:1 Each
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Description
Abiraterone acetate-d3 (CB7630-d3) is deuterium labeled Abiraterone acetate. Abiraterone acetate (CB7630) is an oral, potent, selective, and irreversible inhibitor of CYP17A1 with antiandrogen activity. Abiraterone acetate is a proagent form of Abiraterone (CB7598) [1].
CAS Number
2122245-10-5
Product Name Alternative
CB7630-d3
UNSPSC
12352005
Target
Cytochrome P450; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Metabolic Enzyme/Protease; Others
Field of Research
Cancer
Smiles
C[C@@]12[C@](CC=C2C3=CN=CC=C3)([H])[C@@]4([H])[C@]([C@@]5(C(C[C@H](CC5)OC(C([2H])([2H])[2H])=O)=CC4)C)([H])CC1
Molecular Formula
C26H30D3NO2
Molecular Weight
394.56
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.|[2]A O'Donnell, et al. Hormonal impact of the 17α-hydroxylase/C17,20-lyase inhibitor abiraterone acetate (CB7630) in patients with prostate cancer. British Journal of Cancervolume 90, pages2317–2325 (2004) |[3]Lee GT, et al. Intracrine androgen biosynthesis in renal cell carcinoma. Br J Cancer. 2017 Mar 28;116 (7) :937-943.|[4]Richards J, et al. Interactions of abiraterone, eplerenone, and prednisolone with wild-type and mutant androgen receptor: a rationale for increasing abiraterone exposure or combining with MDV3100. Cancer Res. 2012 May 1;72 (9) :2176-82.|[5]Stein MN, et al. Androgen synthesis inhibitors in the treatment of castration-resistant prostate cancer. Asian J Androl. 2014 May-Jun;16 (3) :387-400.|[6]Li R, et al. Abiraterone inhibits 3β-hydroxysteroid dehydrogenase: a rationale for increasing drug exposure in castration-resistant prostate cancer. Clin Cancer Res. 2012 Jul 1;18 (13) :3571-9.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Abiraterone acetate-d3
CAS Number2122245-10-5
PubChem CID46779838
IUPAC Name[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trideuterioacetate
Molecular FormulaC26H33NO2
Molecular Weight394.6
XLogP5.2
Topological Polar Surface Area39.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity739
SMILES
[2H]C([2H])([2H])C(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC=C4C5=CN=CC=C5)C)C
InChI
InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1/i1D3
InChIKey
UVIQSJCZCSLXRZ-QEFTYDBRSA-N
Chemical Structure
2D Structure
2D structure of Abiraterone acetate-d3
CAS: 2122245-10-5
CID: 46779838
Formula: C26H33NO2
MW: 394.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight394.6
XLogP35.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass394.269959533
Monoisotopic Mass394.269959533
Topological Polar Surface Area39.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity739
Isotope Atom Count3
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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