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ARCC-4

CAT: 0013-GTR19226720-02Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19226720-02Size:1 mg
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Description
ARCC-4 is a potent VHL-recruiting PROTAC that induces low-nanomolar degradation of the androgen receptor (DC50 = 5 nM) . It outperforms enzalutamide and effectively targets clinically relevant AR mutants, making it a valuable tool for prostate cancer research in both cellular and in vivo models.
CAS Number
1973403-00-7
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
Cc1ncsc1-c1ccc (CNC (=O) [C@@H]2C[C@@H] (O) CN2C (=O) [C@@H] (NC (=O) COCCCCOc2ccc (cc2) -c2ccc (cc2) N2C (=S) N (C (=O) C2 (C) C) c2ccc (C#N) c (c2) C (F) (F) F) C (C) (C) C) cc1
Molecular Formula
C53H56F3N7O7S2
Molecular Weight
1024.18
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S,4R)-1-((S)-2-(2-(4-((4'-(3-(4-Cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl)-[1,1'-biphenyl]-4-yl)oxy)butoxy)acetamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CAS Number1973403-00-7
PubChem CID122428515
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC53H56F3N7O7S2
Molecular Weight1024.2
XLogP8.5
Topological Polar Surface Area238
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count18
Heavy Atom Count72
Formal Charge0
Complexity1940
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCCCOC4=CC=C(C=C4)C5=CC=C(C=C5)N6C(=S)N(C(=O)C6(C)C)C7=CC(=C(C=C7)C#N)C(F)(F)F)O
InChI
InChI=1S/C53H56F3N7O7S2/c1-32-45(72-31-59-32)36-11-9-33(10-12-36)28-58-47(66)43-26-40(64)29-61(43)48(67)46(51(2,3)4)60-44(65)30-69-23-7-8-24-70-41-21-16-35(17-22-41)34-13-18-38(19-14-34)63-50(71)62(49(68)52(63,5)6)39-20-15-37(27-57)42(25-39)53(54,55)56/h9-22,25,31,40,43,46,64H,7-8,23-24,26,28-30H2,1-6H3,(H,58,66)(H,60,65)/t40-,43+,46-/m1/s1
InChIKey
DUPAJELXESPTNF-PPZGWQTASA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-1-((S)-2-(2-(4-((4'-(3-(4-Cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl)-[1,1'-biphenyl]-4-yl)oxy)butoxy)acetamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CAS: 1973403-00-7
CID: 122428515
Formula: C53H56F3N7O7S2
MW: 1024.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1024.2
XLogP38.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count18
Exact Mass1023.36347398
Monoisotopic Mass1023.36347398
Topological Polar Surface Area238 Ų
Heavy Atom Count72
Formal Charge0
Complexity1940
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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