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Abiraterone acetate

CAT: 0804-HY-75054-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-75054-01Size:5 mg
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Description
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) .
CAS Number
154229-18-2
Product Name Alternative
CB7630
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Cytochrome P450
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/Abiraterone-acetate.html
Concentration
10mM
Purity
99.91
Solubility
DMSO : 10 mg/mL (ultrasonic)
Smiles
O=C(O[C@@H]1CC2=CC[C@]3([H])[C@]([H])(CC[C@](C)(C(C4=CN=CC=C4)=CC5)[C@]35[H])[C@@]2(C)CC1)C
Molecular Formula
C26H33NO2
Molecular Weight
391.55
Precautions
H302, H315, H319, H335
References & Citations
[1]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.|[2]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.|[3]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.|[4]Lee GT, et al. Intracrine androgen biosynthesis in renal cell carcinoma. Br J Cancer. 2017 Mar 28;116 (7) :937-943.|[5]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)
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Launched
Isoform
CYP17

Chemical Information

Abiraterone Acetate

Abiraterone acetate can cause developmental toxicity, female reproductive toxicity and male reproductive toxicity according to state or federal government labeling requirements.

CAS Number154229-18-2
PubChem CID9821849
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] acetate
Molecular FormulaC26H33NO2
Molecular Weight391.5
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
CC(=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
InChIKey
UVIQSJCZCSLXRZ-UBUQANBQSA-N
Chemical Structure
2D Structure
2D structure of Abiraterone Acetate
CAS: 154229-18-2
CID: 9821849
Formula: C26H33NO2
MW: 391.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight391.5
XLogP35.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass391.251129295
Monoisotopic Mass391.251129295
Topological Polar Surface Area39.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity739
Isotope Atom Count0
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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