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JNJ-63576253 free base

CAT: 0127-BUP09752Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0127-BUP09752Size:1 Each
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CAS Number
2110426-27-0
Synonyms
TRC253, JNJ-63576253
Purity
=98%
Smiles
FC(F)(F)c1cc(cnc1C#N)N1C(=S)N(c2ccc(OC3CCNCC3)nc2)C2(CCC2)C1=O

Chemical Information

Jnj-63576253

Androgen Receptor Antagonist TRC253 is an orally bioavailable androgen receptor (AR) antagonist, with potential antineoplastic activity. Upon oral administration, AR antagonist TRC253 specifically binds to both wild-type and certain mutant forms of AR, thereby preventing androgen-induced receptor activation and facilitating the formation of inactive complexes that cannot translocate to the nucleus. This prevents binding to and transcription of AR-responsive genes, inhibits the expression of genes that regulate prostate cancer cell proliferation, and may lead to an inhibition of growth of tumor cells in which AR is overexpressed and/or mutated. AR is often overexpressed and/or mutated in prostate cancers and plays a key role in proliferation, survival and chemoresistance of tumor cells.

CAS Number2110426-27-0
PubChem CID130229812
IUPAC Name5-[8-oxo-5-(6-piperidin-4-yloxy-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
Molecular FormulaC23H21F3N6O2S
Molecular Weight502.5
XLogP3
Topological Polar Surface Area126
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity884
SMILES
C1CC2(C1)C(=O)N(C(=S)N2C3=CN=C(C=C3)OC4CCNCC4)C5=CC(=C(N=C5)C#N)C(F)(F)F
InChI
InChI=1S/C23H21F3N6O2S/c24-23(25,26)17-10-15(13-29-18(17)11-27)31-20(33)22(6-1-7-22)32(21(31)35)14-2-3-19(30-12-14)34-16-4-8-28-9-5-16/h2-3,10,12-13,16,28H,1,4-9H2
InChIKey
OUEHJEYKNYQVRC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Jnj-63576253
CAS: 2110426-27-0
CID: 130229812
Formula: C23H21F3N6O2S
MW: 502.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight502.5
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass502.13987959
Monoisotopic Mass502.13987959
Topological Polar Surface Area126 Ų
Heavy Atom Count35
Formal Charge0
Complexity884
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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