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HE-3235

CAT: 0013-GTR19201588-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19201588-01Size:1 mg
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Description
Apoptone is an orally active synthetic derivative of 3β-androstanediol with demonstrated anticancer properties. It has shown efficacy in preclinical rodent models for prostate and breast cancer, supporting its investigation in both in vitro and in vivo oncology research.
CAS Number
183387-50-0
Smiles
C[C@@]12[C@] ([C@]3 ([C@@] ([C@]4 (C) [C@@] (CC3) (C[C@H] (O) CC4) [H]) (CC1) [H]) [H]) (CC[C@]2 (C#C) O) [H]
Molecular Formula
C21H32O2
Molecular Weight
316.48
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

17alpha-Ethynyl-5alpha-androstane-3alpha,17beta-diol

Androstane Steroid HE3235 is an orally bioavailable adrenal steroid analogue with potential antineoplastic activity. Androstane steroid HE3235 appears to bind the androgen receptor (AR), down-regulating anti-apoptotic genes, such as Bcl-2, while increasing the expression of pro-apoptotic genes, such as caspases. In vitro and in vivo studies indicate that this agent inhibits androstenediol-dependent LNCaP cell tumor growth. In addition, HE3235 may potentiate chemotherapeutic agents by down-regulating ABCG2, the gene encoding the multi-drug resistant (MDR) protein MDR2.

CAS Number183387-50-0
PubChem CID42611099
IUPAC Name(3R,5S,8R,9S,10S,13S,14S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
Molecular FormulaC21H32O2
Molecular Weight316.5
XLogP4.1
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity547
SMILES
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#C)O)C)O
InChI
InChI=1S/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,14-18,22-23H,5-13H2,2-3H3/t14-,15+,16+,17-,18-,19-,20-,21-/m0/s1
InChIKey
CKAXZOYFIHQCBN-JRRMKBMNSA-N
Chemical Structure
2D Structure
2D structure of 17alpha-Ethynyl-5alpha-androstane-3alpha,17beta-diol
CAS: 183387-50-0
CID: 42611099
Formula: C21H32O2
MW: 316.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight316.5
XLogP34.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass316.240230259
Monoisotopic Mass316.240230259
Topological Polar Surface Area40.5 Ų
Heavy Atom Count23
Formal Charge0
Complexity547
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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